1-(2-Furoyl)-3-[4-(dimethylamino)phenyl]thiourea - ≥98% , CAS No.82755-19-9

CAS: 82755-19-9 Cat. No.: F957141 Peso molecular: 289.350

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CN(C)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=CO2
• IUPAC Name: N-[[4-(dimethylamino)phenyl]carbamothioyl]furan-2-carboxamide
• InChIKey: GFCZUEJEWFHJJD-UHFFFAOYSA-N
• INCHI: 1S/C14H15N3O2S/c1-17(2)11-7-5-10(6-8-11)15-14(20)16-13(18)12-4-3-9-19-12/h3-9H,1-2H3,(H2,15,16,18,20)
• Peso molecular: 289.350

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-acyl-phenylthioureas
• Alternative Parents: Furoic acid and derivatives Dialkylarylamines Aniline and substituted anilines Heteroaromatic compounds Thioureas Amino acids and derivatives Oxacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Furoic acid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Furan - Heteroaromatic compound - Thiourea - Tertiary amine - Amino acid or derivatives - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 289.350 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 289.088 Da
• Monoisotopic Mass: 289.088 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 354.000
• 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