N-(2-furoyl)-N'-(2-furylmethyl)thiourea , CAS No.314746-86-6

CAS: 314746-86-6 Cat. No.: N950588 Peso molecular: 250.280

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=COC(=C1)CNC(=S)NC(=O)C2=CC=CO2
• IUPAC Name: N-(furan-2-ylmethylcarbamothioyl)furan-2-carboxamide
• InChIKey: KLCUTYGLJDBNKU-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O3S/c14-10(9-4-2-6-16-9)13-11(17)12-7-8-3-1-5-15-8/h1-6H,7H2,(H2,12,13,14,17)
• Peso molecular: 250.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furoic acid and derivatives
• Alternative Parents: Heteroaromatic compounds Thioureas Oxacyclic compounds Carboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid or derivatives - Heteroaromatic compound - Thiourea - Oxacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof.
• 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: 250.280 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 250.041 Da
• Monoisotopic Mass: 250.041 Da
• Topological Polar Surface Area: 99.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 298.000
• 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