4-{[(benzoylamino)carbothioyl]amino}-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide , CAS No.331422-74-3

CAS: 331422-74-3 Cat. No.: B991005 Peso molecular: 473.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC=CC=C3)OC
• IUPAC Name: N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
• InChIKey: IYEVRRUIOZZRRM-UHFFFAOYSA-N
• INCHI: 1S/C20H19N5O5S2/c1-29-17-12-16(22-19(23-17)30-2)25-32(27,28)15-10-8-14(9-11-15)21-20(31)24-18(26)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,23,25)(H2,21,24,26,31)
• Peso molecular: 473.500

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: Benzenesulfonamides Benzenesulfonyl compounds Benzoic acids and derivatives Benzoyl derivatives Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Organosulfonamides Imidolactams Aminosulfonyl compounds Heteroaromatic compounds Thioureas Azacyclic compounds Carboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Benzenesulfonamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Alkyl aryl ether - Pyrimidine - Organosulfonic acid amide - Imidolactam - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Thiourea - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organic oxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - 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: 473.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 473.083 Da
• Monoisotopic Mass: 473.083 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 733.000
• 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