3-chloro-N-[(4-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide , CAS No.292053-12-4

CAS: 292053-12-4 Cat. No.: C949047 Molecular Weight: 360.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)NC(=S)NC(=O)C2=C(C3=CC=CC=C3S2)Cl
• IUPAC Name: 3-chloro-N-[(4-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
• InChIKey: SYXWSIMOAXURGA-UHFFFAOYSA-N
• INCHI: 1S/C17H13ClN2OS2/c1-10-6-8-11(9-7-10)19-17(22)20-16(21)15-14(18)12-4-2-3-5-13(12)23-15/h2-9H,1H3,(H2,19,20,21,22)
• Molecular Weight: 360.900

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-acyl-phenylthioureas
• Alternative Parents: 1-benzothiophenes Thiophene carboxamides Toluenes Aryl chlorides Vinylogous halides Heteroaromatic compounds Thioureas Carboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-phenylthiourea - Benzothiophene - 1-benzothiophene - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Toluene - Aryl chloride - Aryl halide - Heteroaromatic compound - Thiophene - Vinylogous halide - Thiourea - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-phenylthioureas. These are thiourea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated.
• 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: 360.900 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 360.016 Da
• Monoisotopic Mass: 360.016 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 454.000
• 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