N-(3-chloro-4-fluorophenyl)-2-(3-thienylcarbonyl)-1-hydrazinecarbothioamide , CAS No.329697-92-9

CAS: 329697-92-9 Cat. No.: N948286 Molecular Weight: 329.8 PubChem CID: 676226

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1NC(=S)NNC(=O)C2=CSC=C2)Cl)F
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-3-(thiophene-3-carbonylamino)thiourea
• InChIKey: HVNOGPQZZKAWSG-UHFFFAOYSA-N
• INCHI: 1S/C12H9ClFN3OS2/c13-9-5-8(1-2-10(9)14)15-12(19)17-16-11(18)7-3-4-20-6-7/h1-6H,(H,16,18)(H2,15,17,19)
• Isomeric SMILES: C1=CC(=C(C=C1NC(=S)NNC(=O)C2=CSC=C2)Cl)F
• PubChem CID: 676226
• Molecular Weight: 329.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxamides
• Alternative Parents: Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Thiosemicarbazides Heteroaromatic compounds Carboxylic acid hydrazides Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxamide - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiosemicarbazide - Carboxylic acid hydrazide - Carboxylic acid derivative - Organofluoride - Organochloride - Organohalogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
• 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

Chemical and Physical Properties

• Molecular Weight: 329.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 328.986 Da
• Monoisotopic Mass: 328.986 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 375.000
• 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