N-benzoyl-N'-(2-cyanophenyl)thiourea , CAS No.119118-95-5

CAS: 119118-95-5 Cat. No.: N977365 Molecular Weight: 281.34 PubChem CID: 909209

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=CC=C2C#N
• IUPAC Name: N-[(2-cyanophenyl)carbamothioyl]benzamide
• InChIKey: NCONWYDEBPOTIO-UHFFFAOYSA-N
• INCHI: 1S/C15H11N3OS/c16-10-12-8-4-5-9-13(12)17-15(20)18-14(19)11-6-2-1-3-7-11/h1-9H,(H2,17,18,19,20)
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=CC=C2C#N
• PubChem CID: 909209
• Molecular Weight: 281.34

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: Benzoic acids and derivatives Benzoyl derivatives Benzonitriles Thioureas Nitriles Carboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Benzoic acid or derivatives - Benzonitrile - Benzoyl - Thiourea - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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: 281.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 281.062 Da
• Monoisotopic Mass: 281.062 Da
• Topological Polar Surface Area: 97.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 409.000
• 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