2-thioxo-5-((p-tolylamino)methylene)dihydropyrimidine-4,6(1H,5H)-dione , CAS No.200626-85-3

CAS: 200626-85-3 Cat. No.: T1260835 Peso molecular: 261.3

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)N=CC2=C(NC(=S)NC2=O)O
• IUPAC Name: 6-hydroxy-5-[(4-methylphenyl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
• InChIKey: DZTXHVQTMVIKRK-UHFFFAOYSA-N
• INCHI: 1S/C12H11N3O2S/c1-7-2-4-8(5-3-7)13-6-9-10(16)14-12(18)15-11(9)17/h2-6H,1H3,(H3,14,15,16,17,18)
• Peso molecular: 261.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxypyrimidines
• Alternative Parents: Toluenes Pyrimidones Pyrimidinethiones 2-Thiopyrimidines Hydropyrimidines Vinylogous amides Vinylogous acids Heteroaromatic compounds Thioureas Shiff bases Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-thiopyrimidine - Thiopyrimidine - Hydroxypyrimidine - Toluene - Pyrimidone - Pyrimidinethione - Benzenoid - Hydropyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Vinylogous acid - Thiourea - Shiff base - Lactam - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Imine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 261.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 261.057 Da
• Monoisotopic Mass: 261.057 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 423.000
• 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