N-[(4-phenoxyphenyl)carbamothioyl]benzamide , CAS No.76838-41-0

CAS: 76838-41-0 Cat. No.: N1033387 Peso molecular: 348.42 PubChem CID: 4317679

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)OC3=CC=CC=C3
• IUPAC Name: N-[(4-phenoxyphenyl)carbamothioyl]benzamide
• InChIKey: BSIDDQFFIIYKEX-UHFFFAOYSA-N
• INCHI: 1S/C20H16N2O2S/c23-19(15-7-3-1-4-8-15)22-20(25)21-16-11-13-18(14-12-16)24-17-9-5-2-6-10-17/h1-14H,(H2,21,22,23,25)
• Isómeros SMILES: C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)OC3=CC=CC=C3
• PubChem CID: 4317679
• Peso molecular: 348.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: N-acyl-phenylthioureas Diarylethers Benzoic acids and derivatives Phenoxy compounds Phenol ethers Benzoyl derivatives Thioureas Carboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - N-acyl-phenylthiourea - Diaryl ether - N-phenylthiourea - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Thiourea - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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

Propiedades químicas y físicas

• Peso molecular: 348.400 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 348.093 Da
• Monoisotopic Mass: 348.093 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 437.000
• 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