N-benzoyl-N'-(4-pyridinylmethyl)thiourea - ≥90% , CAS No.118708-31-9

CAS: 118708-31-9 Cat. No.: N1034914 Peso molecular: 271.34 PubChem CID: 696273

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C(=O)NC(=S)NCC2=CC=NC=C2
• IUPAC Name: N-(pyridin-4-ylmethylcarbamothioyl)benzamide
• InChIKey: BLPJQEHCDQOKBW-UHFFFAOYSA-N
• INCHI: 1S/C14H13N3OS/c18-13(12-4-2-1-3-5-12)17-14(19)16-10-11-6-8-15-9-7-11/h1-9H,10H2,(H2,16,17,18,19)
• Isómeros SMILES: C1=CC=C(C=C1)C(=O)NC(=S)NCC2=CC=NC=C2
• PubChem CID: 696273
• Peso molecular: 271.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Pyridines and derivatives Heteroaromatic compounds Thioureas Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoyl - Pyridine - Heteroaromatic compound - Thiourea - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 271.340 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 271.078 Da
• Monoisotopic Mass: 271.078 Da
• Topological Polar Surface Area: 86.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 310.000
• 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