N-({4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}carbamothioyl)-2-(4-methoxyphenyl)acetamide , CAS No.642971-03-7

CAS: 642971-03-7 Cat. No.: N940383 Molecular Weight: 485.600

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)CC3=CC=C(C=C3)OC)C
• IUPAC Name: N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
• InChIKey: PZIKTGFQIDYZHV-UHFFFAOYSA-N
• INCHI: 1S/C22H23N5O4S2/c1-14-12-15(2)24-21(23-14)27-33(29,30)19-10-6-17(7-11-19)25-22(32)26-20(28)13-16-4-8-18(31-3)9-5-16/h4-12H,13H2,1-3H3,(H,23,24,27)(H2,25,26,28,32)
• Molecular Weight: 485.600

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl-phenylthioureas
• Alternative Parents: Phenylacetamides Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Organosulfonamides Aminosulfonyl compounds Heteroaromatic compounds Thioureas Azacyclic compounds Carboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Benzenesulfonamide - Phenylacetamide - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyrimidine - Organosulfonic acid amide - 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 - Organooxygen compound - Organonitrogen compound - Organic oxide - Organosulfur compound - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 485.600 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 485.119 Da
• Monoisotopic Mass: 485.119 Da
• Topological Polar Surface Area: 163.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 749.000
• 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