N-[(4-acetamidophenyl)carbamothioyl]benzamide , CAS No.96938-56-6

CAS: 96938-56-6 Cat. No.: N960392 Molecular Weight: 313.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=CC=C2
• IUPAC Name: N-[(4-acetamidophenyl)carbamothioyl]benzamide
• InChIKey: CJJCVYJXYUCHFH-UHFFFAOYSA-N
• INCHI: 1S/C16H15N3O2S/c1-11(20)17-13-7-9-14(10-8-13)18-16(22)19-15(21)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,20)(H2,18,19,21,22)
• Molecular Weight: 313.400

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: Acetanilides N-acetylarylamines Benzoic acids and derivatives Benzoyl derivatives Acetamides Thioureas Secondary carboxylic acid amides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Acetanilide - Benzoic acid or derivatives - N-acetylarylamine - Anilide - Benzoyl - N-arylamide - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Thiourea - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic 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: 313.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 313.088 Da
• Monoisotopic Mass: 313.088 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 414.000
• 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