3-(4-Trifluoromethoxyphenyl)-2-thioxo-1,3-dihydroquinazolin-4-one , CAS No.397276-02-7

CAS: 397276-02-7 Cat. No.: T928518 Peso molecular: 338.310

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=O)N(C(=S)N2)C3=CC=C(C=C3)OC(F)(F)F
• IUPAC Name: 2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-1H-quinazolin-4-one
• InChIKey: YTUQPJJZCAAGCR-UHFFFAOYSA-N
• INCHI: 1S/C15H9F3N2O2S/c16-15(17,18)22-10-7-5-9(6-8-10)20-13(21)11-3-1-2-4-12(11)19-14(20)23/h1-8H,(H,19,23)
• Peso molecular: 338.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Phenoxy compounds Phenol ethers Pyrimidones Pyrimidinethiones 2-Thiopyrimidines Vinylogous amides Heteroaromatic compounds Trihalomethanes Thioureas Lactams Azacyclic compounds Organic oxides Organofluorides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Phenoxy compound - Phenol ether - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Trihalomethane - Thiourea - Azacycle - Halomethane - Alkyl halide - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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: 338.310 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 338.034 Da
• Monoisotopic Mass: 338.034 Da
• Topological Polar Surface Area: 73.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 478.000
• 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