N-({4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}carbamothioyl)-2,2-dimethylpropanamide , CAS No.817570-40-4

CAS: 817570-40-4 Cat. No.: N956231 Molecular Weight: 453.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(=O)NC(=S)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=NC(=N2)OC)OC
• IUPAC Name: N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
• InChIKey: LCWKUMZNZAQBFR-UHFFFAOYSA-N
• INCHI: 1S/C18H23N5O5S2/c1-18(2,3)15(24)22-17(29)19-11-6-8-12(9-7-11)30(25,26)23-13-10-14(27-4)21-16(20-13)28-5/h6-10H,1-5H3,(H,20,21,23)(H2,19,22,24,29)
• Molecular Weight: 453.500

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: Benzenesulfonamides Benzenesulfonyl compounds Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Organosulfonamides Imidolactams 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 - Benzenesulfonyl group - Alkyl aryl ether - Pyrimidine - Organosulfonic acid amide - Imidolactam - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Thiourea - Azacycle - Carboxylic acid derivative - Ether - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxygen 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: 453.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 453.114 Da
• Monoisotopic Mass: 453.114 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 699.000
• 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