Ethyl 1,2-dihydro-6-methyl-2-thioxo-5-pyrimidinecarboxylate - ≥95% , CAS No.81633-30-9

CAS: 81633-30-9 Cat. No.: E1041863 Molecular Weight: 198.240

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(NC(=S)N=C1)C
• IUPAC Name: ethyl 6-methyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
• InChIKey: MYPYQLBZRNQYSF-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2O2S/c1-3-12-7(11)6-4-9-8(13)10-5(6)2/h4H,3H2,1-2H3,(H,9,10,13)
• Molecular Weight: 198.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxylic acids
• Alternative Parents: Hydropyrimidine carboxylic acids and derivatives Pyrimidinethiones 2-Thiopyrimidines Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organosulfur compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine carboxylic acid derivative - Pyrimidine-5-carboxylic acid - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the 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

Chemical and Physical Properties

• Molecular Weight: 198.240 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 198.046 Da
• Monoisotopic Mass: 198.046 Da
• Topological Polar Surface Area: 82.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 307.000
• 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