4-(2,5-Dichloro-3-thienyl)-2-pyrimidinylhydrosulfide , CAS No.338415-91-1

CAS: 338415-91-1 Cat. No.: D946347 Peso molecular: 263.17 PubChem CID: 3625623

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=C(NC(=S)N=C1)C2=C(SC(=C2)Cl)Cl
• IUPAC Name: 6-(2,5-dichlorothiophen-3-yl)-1H-pyrimidine-2-thione
• InChIKey: JETAZEVFQQJYOG-UHFFFAOYSA-N
• INCHI: 1S/C8H4Cl2N2S2/c9-6-3-4(7(10)14-6)5-1-2-11-8(13)12-5/h1-3H,(H,11,12,13)
• Isómeros SMILES: C1=C(NC(=S)N=C1)C2=C(SC(=C2)Cl)Cl
• PubChem CID: 3625623
• Peso molecular: 263.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass 2,3,5-trisubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: 2,3,5-trisubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,3,5-trisubstituted thiophenes
• Alternative Parents: Pyrimidinethiones 2-Thiopyrimidines Hydropyrimidines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Aryl chloride - Aryl halide - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Azacycle - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions.
• 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

Propiedades químicas y físicas

• Peso molecular: 263.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 261.919 Da
• Monoisotopic Mass: 261.919 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 316.000
• 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