Phenylthiohydantoin-proline - ≥98% , CAS No.4333-21-5

CAS: 4333-21-5 Cat. No.: P160440 Fórmula: C₁₂H₁₂N₂OS Peso molecular: 232.3 PubChem CID: 100798

GRADE & PURITY ≥98%

Synonyms

HMS1781H05 | NSC 370871 | DTXSID00275953 | MLS001163822 | Hexahydro-2-phenyl-3-thioxo-1H-pyrrolo[1,2-c]imidazol-1-one | NSC370871 | NSC-370871 | P0729 | NSC96411 | NSC-96411 | AKOS016321570 | CCG-18195 | PTH-proline | STK261357 | Hexahydro-2-phenyl-3-thio

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

HMS1781H05 | NSC 370871 | DTXSID00275953 | MLS001163822 | Hexahydro-2-phenyl-3-thioxo-1H-pyrrolo[1,2-c]imidazol-1-one | NSC370871 | NSC-370871 | P0729 | NSC96411 | NSC-96411 | AKOS016321570 | CCG-18195 | PTH-proline | STK261357 | Hexahydro-2-phenyl-3-thio

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488187220
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187220
• Sonrisas canónicas: C1CC2C(=O)N(C(=S)N2C1)C3=CC=CC=C3
• IUPAC Name: 2-phenyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
• InChIKey: YNJJBMAKBUZCKN-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2OS/c15-11-10-7-4-8-13(10)12(16)14(11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
• Isómeros SMILES: C1CC2C(=O)N(C(=S)N2C1)C3=CC=CC=C3
• PubChem CID: 100798
• Peso molecular: 232.3
• Reaxy-Rn: 210421

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: N-phenylthioureas Alpha amino acids and derivatives Imidazolidinones Pyrrolidines Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylimidazolidine - Alpha-amino acid or derivatives - N-phenylthiourea - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Pyrrolidine - Thiourea - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl 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

Objetivos asociados (humanos)

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

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

Objetivos asociados (no humanos)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 177.0 - 181.0 °C
• Peso molecular: 232.300 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 232.067 Da
• Monoisotopic Mass: 232.067 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 325.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 4333-21-5, the molecular formula is C12H12N2OS, and the molecular weight is 232.3 g/mol. InChIKey YNJJBMAKBUZCKN-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.