N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]benzamide - ≥95% , CAS No.85156-33-8

CAS: 85156-33-8 Cat. No.: N1010220 Molecular Weight: 261.3 PubChem CID: 15567980

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=NO1)NC(=S)NC(=O)C2=CC=CC=C2
• IUPAC Name: N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]benzamide
• InChIKey: APDBKLFXMMKMMJ-UHFFFAOYSA-N
• INCHI: 1S/C12H11N3O2S/c1-8-7-10(15-17-8)13-12(18)14-11(16)9-5-3-2-4-6-9/h2-7H,1H3,(H2,13,14,15,16,18)
• Isomeric SMILES: CC1=CC(=NO1)NC(=S)NC(=O)C2=CC=CC=C2
• PubChem CID: 15567980
• Molecular Weight: 261.3

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 Imidolactams Isoxazoles Heteroaromatic compounds Thioureas Oxacyclic compounds Carboxylic acids and derivatives Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoyl - Imidolactam - Azole - Isoxazole - Heteroaromatic compound - Thiourea - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic 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: 261.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 261.057 Da
• Monoisotopic Mass: 261.057 Da
• Topological Polar Surface Area: 99.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 318.000
• 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