NSC 191412 - Moligand™,≥98% , CAS No.370-16-1

CAS: 370-16-1 Cat. No.: N412272 Summenformel: C₁₃H₁₁FN₂S Molekulargewicht: 246.31

GRADE & PURITY Moligand™, ≥98%

Synonyms

TimTec1_001536 | 1-(4-fluorophenyl)-3-phenylthiourea | CCG-234427 | DTXSID20351248 | N-(4-fluorophenyl)-N'-phenylthiourea | AF-753/00293061 | AKOS000567140 | NSC191412 | NSC-191412 | HMS1538F18 | SCHEMBL10710275 | N16900 | [(4-fluorophenyl)amino](phenylam

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

NSC 191412 (1-(4-Fluorophenyl)-3-phenylthiourea) is an active compound.

Specifications

Synonyme

TimTec1_001536 | 1-(4-fluorophenyl)-3-phenylthiourea | CCG-234427 | DTXSID20351248 | N-(4-fluorophenyl)-N'-phenylthiourea | AF-753/00293061 | AKOS000567140 | NSC191412 | NSC-191412 | HMS1538F18 | SCHEMBL10710275 | N16900 | [(4-fluorophenyl)amino](phenylam

Spezifikationen & Reinheit

Moligand™,≥98%

Biochemische und physiologische Mechanismen

NSC 191412 (1-(4-Fluorophenyl)-3-phenylthiourea) is an active compound.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)F

IUPAC Name

1-(4-fluorophenyl)-3-phenylthiourea

InChIKey

KTNYUNOFVOQYRB-UHFFFAOYSA-N

INCHI

1S/C13H11FN2S/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h1-9H,(H2,15,16,17)

Isomere SMILES

C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)F

Molekulargewicht

246.31

Reaxy-Rn

2850275

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2850275&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass N-phenylthioureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylthioureas
• Alternative Parents: Fluorobenzenes Aryl fluorides Thioureas Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylthiourea - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Thiourea - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as n-phenylthioureas. These are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO: 45 mg/mL (182.7 mM)( < 1 mg/mL refers to the product slightly soluble or insoluble )
• Molekulargewicht: 246.310 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 246.063 Da
• Monoisotopic Mass: 246.063 Da
• Topological Polar Surface Area: 56.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 246.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Application Protocols

No tested applications or protocols are provided for this SKU. The following generic, non-item-specific template may help initiate use in discovery assays:

Example stock/dilution workflow:

• Dissolve compound in DMSO to 10 mM. Vortex and sonicate briefly if needed.
• Prepare a 10-point 1:3 serial dilution in DMSO (top: 10 mM).
• Transfer to assay plate and dilute into buffer/cells to desired top concentrations (e.g., 30 µM top, final DMSO 0.3% if acceptable).
• Include vehicle-only controls and, when available, a positive reference control.
• Inspect wells for precipitation/turbidity; adjust concentration or solvent if observed.
• Record plate map, lot numbers, and exact timings; store remaining aliquots at −20°C.

For analytical confirmation:

• Spot 1–5 µL of the stock onto LC–MS to verify m/z expected for the CAS/CID-referenced structure (once obtained from CoA/Spec Sheet).

Biological Roles

• Item-specific biological function, targets, or pathways for NSC 191412 are not provided in the product data.
• As an NSC-designated screening compound, any biological role is entirely context- and assay-dependent and must be established empirically by the researcher.

General considerations (not item-specific):

• Prior to mechanistic studies, confirm compound integrity (no degradation/adducts) under assay conditions.
• Evaluate potential assay interferences (fluorescence/absorbance overlap, redox cycling, colloidal aggregation).
• If pursuing target deconvolution, consider chemoproteomic enrichment, CETSA/thermal shift, or genetic perturbation orthogonals.
• All uses are for research only; no clinical or diagnostic claims are made or implied.

Buffer Applications

This product is a small-molecule screening compound, not a buffering reagent. Therefore, conventional buffer system guidance (pKa, buffering range, recipes) does not apply.

Practical notes for dosing into buffers (general, not item-specific):

• Prepare a concentrated DMSO stock and dilute into the target buffer immediately before use. Common biological buffers include PBS, HEPES, and Tris; choose based on assay requirements.
• Maintain low final organic content; many cell-based assays tolerate ≤0.1–0.5% v/v DMSO (literature), while some biochemical assays tolerate up to ~1–2% v/v—verify for your system.
• Pre-wet plasticware or add a small amount of carrier protein/detergent if nonspecific adsorption is suspected.
• If precipitation occurs on dilution, reduce concentration, warm gently, or adjust the dilution sequence (e.g., add stock slowly with mixing).

Green Alternatives

When preparing solutions or performing ancillary processing with discovery compounds, solvent choice can improve sustainability without compromising data quality.

General guidance (not item-specific):

• Prefer DMSO or ethanol over higher-toxicity polar aprotics (e.g., DMF, NMP) for stock solutions when feasible.
• For extractions/recrystallizations, evaluate ethyl acetate, isopropanol, 2-MeTHF, or cyclopentyl methyl ether (CPME) in place of chlorinated solvents where compatible.
• Use aqueous buffers or biobased solvents (e.g., Cyrene, ethyl lactate) for method development if the compound’s stability allows.

Illustrative comparison (general literature characteristics):

• DMSO: high boiling, low volatility; good EHS profile relative to DMF/NMP; widely accepted in bioassays.
• Ethanol: renewable supply chain, readily biodegradable; may require careful control of assay concentration.
• 2-MeTHF/CPME: greener ethers with reduced peroxide tendency vs. THF/Et2O; useful for workups.
• DMF/NMP: powerful solvents but reproductive/developmental toxicity concerns; reserve for cases where alternatives fail.

Trade-offs: Greener choices can shift solubility or assay performance. Validate alternatives with small-scale tests and include vehicle controls to ensure data comparability.

Pharmaceutical Uses

• No pharmacopeial status, excipient role, or cGMP suitability is provided for NSC 191412.
• This product is supplied strictly for research use only and is not intended for human or veterinary use, formulation, or clinical manufacturing.

General R&D context (not item-specific):

• Discovery compounds like NSC entries may be used in pre-formulation research (e.g., solubility screening, permeability assays) to understand developability, but such studies are non-clinical and exploratory.
• Any transition toward regulated applications requires full structural disclosure, impurity profiling, reference standards, and compliance with appropriate quality systems—none of which are specified for this item.

Physical Properties

Item-specific constants are not provided in the current listing. For all properties below, values are: Not specified for this item; refer to CoA/Spec Sheet.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point: Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point: Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility profile: Not specified for this item; refer to CoA/Spec Sheet.
• logP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.

Practical guidance (general methodology, not item-specific):

• Initial solubility screening for unknown small molecules is commonly performed in DMSO at 10–50 mM, then diluted into the working medium with attention to final DMSO percentage.
• If DMSO solubility is poor, evaluate co-solvents (DMF, ethanol, methanol) or pH-adjusted aqueous buffers if ionizable groups are present (titration-assisted dissolution).
• For hygroscopic or amorphous materials, equilibrate in a desiccator before weighing to improve reproducibility.
• Record any observed polymorphism or oiling-out behavior during recrystallization, as these can affect assay-to-assay consistency.

Quality and Grades

• Grade: Moligand™ (item-specific).
• General meaning (program-level context): Moligand™ denotes small molecules supplied for discovery workflows such as ligand/target screening, profiling, and chemical biology. The emphasis is on fitness for research applications rather than for regulated GMP use.

What this implies in practice (general, not item-specific):

• Identity is typically supported by spectral and/or chromatographic means (e.g., LC–MS, NMR); exact tests and acceptance criteria can vary by lot.
• Purity requirements for screening collections emphasize minimizing confounders (major impurities, reactive contaminants). However, exact numeric purity, residual solvents, water, metal content, and UV cutoffs are not specified here and must be confirmed on the CoA/Spec Sheet for this SKU.
• Stabilizers, salt forms, and counterions can influence solubility and assay behavior. Any such formulation details are not specified in this listing; verify on the CoA.

Important limitations:

• Not intended for diagnostic, therapeutic, or human/animal consumption.
• For research use only (per product data).
• If you require analytical-reagent grade, HPLC grade, or pharma-compendial compliance, please contact us to discuss available specifications and documentation.

Reaction and Applications

This SKU is supplied as a discovery/screening small molecule rather than as a classical reagent. No specific synthetic or assay application is provided in the item data. The following guidance reflects common use of library compounds in research settings (non-item-specific):

• Assay deployment: prepare a 10 mM DMSO master stock; create serial dilutions for potency or binding assessment. Maintain final DMSO within the assay’s tolerance and include vehicle controls.
• Screening: suitable for high-throughput or focused screening panels (biochemical, biophysical, or cell-based) where compound identity is tracked via CAS/CID/NSC.
• Orthogonal confirmation: use complementary readouts (e.g., biochemical vs. thermal shift vs. ligand-observed NMR) to de-risk assay artifacts.
• Interference checks: assess optical interference (absorbance/fluorescence), aggregation (detergent sensitivity), and redox activity when interpreting hits.
• Analytical support: confirm identity/purity in-house before critical studies (LC–MS, 1H NMR). If needed, dry under vacuum and assess water/residual solvent by KF/GC–MS.
• Storage logistics: aliquot and store at −20°C; minimize freeze–thaw to preserve integrity.

No item-specific reactivity, named reactions, or catalytic applications are provided for NSC 191412; if you intend to use it as a building block or intermediate, please obtain the full structure and stability data first.

Reaction Conditions

No item-specific reaction conditions are provided for NSC 191412, and structural information is not available in this listing. As such, prescriptive synthetic parameters (solvents, temperatures, catalysts, yields) cannot be recommended.

General best practices for handling unknown small molecules in method development (not item-specific):

• Begin with microscale trials (1–10 mg) to evaluate stability under proposed conditions.
• Screen a solvent matrix from mild to strong polarity (e.g., toluene, MeCN, DCM, MeOH) while monitoring by TLC/LC–MS.
• If functional groups are suspected to be sensitive (e.g., nitroaryl, diazo, aldehyde), avoid strong base/nucleophiles until confirmed.
• For purification, start with silica gel chromatography; shift to reverse phase if polarity or tailing warrants.
• Record temperature and time rigorously; archive spectra to build an internal knowledge base for this compound.

Safety and Handling

GHS/SDS information (item-specific):

• Signal word: Not specified for this item; refer to SDS.
• Hazard statements (H-codes): Not specified for this item; refer to SDS.
• GHS classification/pictograms: Not specified for this item; refer to SDS.

General laboratory safety for exploratory small molecules (non-item-specific guidance):

• Handle in a fume hood with appropriate PPE: lab coat, safety glasses, and chemical-resistant gloves (e.g., nitrile).
• Avoid inhalation of dust/aerosols; prevent skin/eye contact. Use secondary containment for weighing/transfers.
• Unknown stability: keep away from strong oxidizers/reducers, strong acids/bases, and sources of ignition until compatibility is known.
• If the compound is light- or air-sensitive (not known here), minimize exposure by using amber vials, inert atmosphere, and desiccation.
• First-aid overview: on skin contact, wash with soap and water; on eye contact, rinse cautiously for ≥15 min and seek medical advice; if inhaled, move to fresh air; if ingested, rinse mouth and obtain medical attention. Always follow the SDS when available.
• Waste disposal: collect in appropriate organic waste streams according to institutional and regulatory guidelines.

Storage and shipping (item-specific):

• Storage: Store at −20°C (per product data).
• Shipping: Ice chest + ice pads (per product data).

Solvent Selection

Because structural/ionization data are not provided for NSC 191412, select solvents empirically, starting with broadly compatible options for small-molecule libraries.

Recommended workflow (general guidance):

• Primary stock solvent: DMSO (try 10–50 mM). Warm gently (≤40°C) and vortex/sonicate to aid dissolution.
• Secondary options: DMF, methanol, ethanol, acetonitrile.
• Aqueous delivery: dilute DMSO stock into buffer immediately before use, maintaining low final DMSO (commonly 0.1–1% v/v depending on assay tolerance).
• If ionizable: consider pH-adjusted vehicles (e.g., minimal NaOH/HCl in water/ethanol) while tracking pH to avoid assay interference.

Small comparison (general characteristics; literature values):

• DMSO: highly polar aprotic, dielectric ~47; excellent solubilizer; generally acceptable for biology at ≤0.1–0.5% v/v.
• DMF: polar aprotic, dielectric ~37; strong solvency but more hazardous; less preferred for bioassays.
• Ethanol/methanol: polar protic; miscible with water; useful for rapid drying but may affect protein stability at >1–2% v/v.
• Acetonitrile: polar aprotic; good for LC compatibility; may be less effective for some lipophiles than DMSO.

Practical tips:

• Filter or centrifuge turbid solutions before dosing.
• Record solvent lot and concentration; include vehicle-only controls.
• Avoid repeated freeze–thaw of DMSO stocks; prepare single-use aliquots.

Storage and Reconstitution

Item-specific storage and shipping:

• Storage condition: Store at −20°C (per product data).
• Shipped: Ice chest + ice pads (per product data).

General reconstitution guidance (not item-specific):

• Allow vial to equilibrate to room temperature in a desiccator before opening to minimize moisture condensation.
• Prepare a concentrated DMSO stock solution (e.g., 10–50 mM) unless the CoA/Spec Sheet indicates a preferred solvent.
• Mix by vortexing and, if needed, brief bath sonication. Avoid excessive heat.
• Pass through a 0.2 µm PTFE filter or centrifuge to remove particulates for sensitive assays.
• Aliquot into single-use portions to avoid repeated freeze–thaw; store aliquots tightly sealed at −20°C.
• Label with concentration, solvent, and date.
• If the compound is light- or air-sensitive (not specified here), consider amber vials and inert gas backfill.
• Stability, hygroscopicity, and re-test dates are not specified for this item; consult the CoA/Spec Sheet or perform in-house stability checks (LC–MS/NMR at defined intervals).

Structure and Identity

• Product identifier: NSC 191412 (NCI Developmental Therapeutics Program registry)
• CAS: 370-16-1 (item-specific)
• PubChem CID: 694647 (item-specific)
• InChIKey: 189284 (item-specific; note that full 27-character InChIKey was not provided)
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.

Structural features (general note):

• A detailed 2D/3D structure description cannot be provided because the structure information (SMILES/InChI) is not included in the product data. NSC numbers correspond to unique, registered small molecules curated historically by the NCI; structures vary widely (heteroaromatics, polycycles, aliphatic scaffolds, etc.).
• For unambiguous structural identity (functional groups, ring systems, stereochemistry), please consult the CoA, SDS, or authoritative databases using the provided CAS or CID.

Synthetic Utility

Item-specific synthetic roles cannot be defined without structural information. The current product data do not include functional group identity, protecting groups, or reactive handles.

General guidance (not item-specific):

• Before using a screening compound as a building block, obtain the full structure (e.g., from CoA or database using CAS 370-16-1 / CID 694647) and assess:
  • Functional group compatibility with planned steps (oxidation state, nucleophilicity/electrophilicity).
  • Stability toward acids/bases, oxidants/reductants, and heat.
  • Potential for side-reactions (e.g., SNAr in electron-poor aromatics, rearrangements, polymerization).
• If analog synthesis is desired, identify transformable positions and consider modular cross-coupling, amide coupling, or late-stage C–H functionalization as appropriate—contingent on known structure.
• Use analytical checkpoints (LC–MS/NMR) after each step to confirm fidelity, especially if the starting material’s purity is optimized for screening rather than synthesis.

Target Specificity

• Target(s), binding site/epitope, species reactivity, or any analogous specificity data are not specified for this item.
• If NSC 191412 is used in target identification studies, researchers should report experimental conditions and controls alongside any observed selectivity to ensure reproducibility.