1-(Biphenyl-4-yl)-3-(4-tert-butylbenzyl)thiourea - ≥95% , CAS No.330591-83-8

CAS: 330591-83-8 Cat. No.: B983428 PubChem CID: 2174491

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C1=CC=C(C=C1)CNC(=S)NC2=CC=C(C=C2)C3=CC=CC=C3
• IUPAC Name: 1-[(4-tert-butylphenyl)methyl]-3-(4-phenylphenyl)thiourea
• InChIKey: CALKBYXSMOBXEJ-UHFFFAOYSA-N
• INCHI: 1S/C24H26N2S/c1-24(2,3)21-13-9-18(10-14-21)17-25-23(27)26-22-15-11-20(12-16-22)19-7-5-4-6-8-19/h4-16H,17H2,1-3H3,(H2,25,26,27)
• Isómeros SMILES: CC(C)(C)C1=CC=C(C=C1)CNC(=S)NC2=CC=C(C=C2)C3=CC=CC=C3
• PubChem CID: 2174491

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: N-phenylthioureas Phenylpropanes Thioureas Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - N-phenylthiourea - Phenylpropane - Thiourea - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 374.500 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 374.182 Da
• Monoisotopic Mass: 374.182 Da
• Topological Polar Surface Area: 56.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 447.000
• 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