(2,4-Difluorophenyl)thiourea - ≥97% , CAS No.175277-76-6

CAS: 175277-76-6 Cat. No.: D154757 Formula: C₇H₆F₂N₂S Molecular Weight: 188.2 EC Number: 626-355-7

GRADE & PURITY ≥97%

Synonyms

NSC370368 | NSC-370368 | A812023 | 1-(2,4-Difluorophenyl)-2-thiourea | EN300-28849 | SCHEMBL140667 | D90341 | DTXSID30370162 | HMS2794P17 | SMR000461639 | 2,4-difluorophenylthiourea | (2,4-Difluorophenyl)thiourea | MFCD00041150 | Z271134310 | MLS000835023

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC370368 | NSC-370368 | A812023 | 1-(2,4-Difluorophenyl)-2-thiourea | EN300-28849 | SCHEMBL140667 | D90341 | DTXSID30370162 | HMS2794P17 | SMR000461639 | 2,4-difluorophenylthiourea | (2,4-Difluorophenyl)thiourea | MFCD00041150 | Z271134310 | MLS000835023

Specifications & Purity

≥97%

Storage

Argon charged,Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Pubchem Sid

488192504

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192504

Canonical Smiles

C1=CC(=C(C=C1F)F)NC(=S)N

IUPAC Name

(2,4-difluorophenyl)thiourea

InChIKey

DZZSKQFBAGZNSH-UHFFFAOYSA-N

INCHI

1S/C7H6F2N2S/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3H,(H3,10,11,12)

Isomeric SMILES

C1=CC(=C(C=C1F)F)NC(=S)N

Molecular Weight

188.2

Reaxy-Rn

10428927

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10428927&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

EYA2 Tbio Eyes absent homolog 2 (5884 Activities)

Discover Target: EYA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: air sensitive
• Melt Point(°C): 165-168°C
• Molecular Weight: 188.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 188.022 Da
• Monoisotopic Mass: 188.022 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 177.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 175277-76-6, the molecular formula is C7H6F2N2S, and the molecular weight is 188.2 g/mol. InChIKey DZZSKQFBAGZNSH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.