1-Benzoyl-3-(3,5-dimethylphenyl)thiourea - ≥95% , CAS No.117174-79-5

CAS: 117174-79-5 Cat. No.: B1050117 Molecular Weight: 284.37 PubChem CID: 884617

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1)NC(=S)NC(=O)C2=CC=CC=C2)C
• IUPAC Name: N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
• InChIKey: YAEFVXZQXWJXLF-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2OS/c1-11-8-12(2)10-14(9-11)17-16(20)18-15(19)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,17,18,19,20)
• Isomeric SMILES: CC1=CC(=CC(=C1)NC(=S)NC(=O)C2=CC=CC=C2)C
• PubChem CID: 884617
• Molecular Weight: 284.37

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 m-Xylenes Benzoyl derivatives Thioureas Carboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Benzoic acid or derivatives - Benzoyl - Xylene - M-xylene - Thiourea - Carboxylic acid derivative - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - 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: 284.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 284.098 Da
• Monoisotopic Mass: 284.098 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 342.000
• 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