Benzamide, N-[(cyclopropylamino)thioxomethyl]- , CAS No.56541-16-3

CAS: 56541-16-3 Cat. No.: B969889 Molecular Weight: 220.3 PubChem CID: 3620996

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC1NC(=S)NC(=O)C2=CC=CC=C2
• IUPAC Name: N-(cyclopropylcarbamothioyl)benzamide
• InChIKey: RVJMZQUNVVIKPI-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2OS/c14-10(8-4-2-1-3-5-8)13-11(15)12-9-6-7-9/h1-5,9H,6-7H2,(H2,12,13,14,15)
• Isomeric SMILES: C1CC1NC(=S)NC(=O)C2=CC=CC=C2
• PubChem CID: 3620996
• Molecular Weight: 220.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Thioureas Carboxylic acids and derivatives Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoyl - Thiourea - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• 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: 220.290 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 220.067 Da
• Monoisotopic Mass: 220.067 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 257.000
• 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