N-{[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbonyl}-N'-[3-(trifluoromethyl)phenyl]urea , CAS No.320420-61-9

CAS: 320420-61-9 Cat. No.: N937238 Molecular Weight: 397.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NC(=C(S1)C(=O)NC(=O)NC2=CC=CC(=C2)C(F)(F)F)C(F)(F)F
• IUPAC Name: 2-methyl-4-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazole-5-carboxamide
• InChIKey: VJBKYMXPLWULDZ-UHFFFAOYSA-N
• INCHI: 1S/C14H9F6N3O2S/c1-6-21-10(14(18,19)20)9(26-6)11(24)23-12(25)22-8-4-2-3-7(5-8)13(15,16)17/h2-5H,1H3,(H2,22,23,24,25)
• Molecular Weight: 397.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl-phenylureas
• Alternative Parents: Trifluoromethylbenzenes Thiazolecarboxamides 2,4,5-trisubstituted thiazoles Heteroaromatic compounds Ureas Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-phenylurea - Trifluoromethylbenzene - 2,4,5-trisubstituted 1,3-thiazole - Thiazolecarboxamide - Thiazolecarboxylic acid or derivatives - Azole - Thiazole - Heteroaromatic compound - Urea - Carbonic acid derivative - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Alkyl fluoride - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-phenylureas. These are urea 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: 397.300 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 2
• Exact Mass: 397.032 Da
• Monoisotopic Mass: 397.032 Da
• Topological Polar Surface Area: 99.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 542.000
• 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