N-isobutyryl-N'-[3-(trifluoromethyl)phenyl]thiourea , CAS No.36717-13-2

CAS: 36717-13-2 Cat. No.: N961206 PubChem CID: 4052841

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)C(=O)NC(=S)NC1=CC=CC(=C1)C(F)(F)F
• IUPAC Name: 2-methyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]propanamide
• InChIKey: LGJRFRBKMCGEQG-UHFFFAOYSA-N
• INCHI: 1S/C12H13F3N2OS/c1-7(2)10(18)17-11(19)16-9-5-3-4-8(6-9)12(13,14)15/h3-7H,1-2H3,(H2,16,17,18,19)
• Isómeros SMILES: CC(C)C(=O)NC(=S)NC1=CC=CC(=C1)C(F)(F)F
• PubChem CID: 4052841

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: Trifluoromethylbenzenes Thioureas Carboxylic acids and derivatives Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Trifluoromethylbenzene - Thiourea - Carboxylic acid derivative - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aromatic homomonocyclic 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: 290.310 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 290.07 Da
• Monoisotopic Mass: 290.07 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 344.000
• 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