N-(3-chlorobenzyl)-N'-(2-cyano-4,5-dimethoxyphenyl)thiourea , CAS No.343375-04-2

CAS: 343375-04-2 Cat. No.: N938159 Peso molecular: 361.85 PubChem CID: 1481158

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C(=C1)C#N)NC(=S)NCC2=CC(=CC=C2)Cl)OC
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-3-(2-cyano-4,5-dimethoxyphenyl)thiourea
• InChIKey: GIKILGHQNHXUCO-UHFFFAOYSA-N
• INCHI: 1S/C17H16ClN3O2S/c1-22-15-7-12(9-19)14(8-16(15)23-2)21-17(24)20-10-11-4-3-5-13(18)6-11/h3-8H,10H2,1-2H3,(H2,20,21,24)
• Isómeros SMILES: COC1=C(C=C(C(=C1)C#N)NC(=S)NCC2=CC(=CC=C2)Cl)OC
• PubChem CID: 1481158
• Peso molecular: 361.85

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylthioureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylthioureas
• Alternative Parents: Dimethoxybenzenes Methoxyanilines Phenoxy compounds Benzonitriles Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Thioureas Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - N-phenylthiourea - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Benzonitrile - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Thiourea - Ether - Carbonitrile - Nitrile - Organochloride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-phenylthioureas. These are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea 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: 361.800 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 361.065 Da
• Monoisotopic Mass: 361.065 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 470.000
• 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