chempirical

Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate

C7H8N2O3SCAS 38026-46-9200.21 g/mol

Open in Covalent MOL file
OONSHNHO
EsterPhenolThiol

Properties

Molecular formula
C7H8N2O3S
Molar mass
200.21 g/mol
Exact mass
200.0256 Da
Melting point
252 °C
logP
0.65Crippen estimate
Polar surface area
72.3 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
2

Identifiers

CAS number
38026-46-9
SMILES
CCOC(=O)c1cnc(S)nc1O
InChIKey
FQFSHLBWRUOCPX-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)

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Names and synonyms

8 names
  • 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-, ethyl ester
  • 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-2-thio-, ethyl ester
  • Ethyl 2-mercapto-4-hydroxypyrimidine-5-carboxylate
  • 2-Mercapto-5-carbethoxyuracil
  • 5-Carbethoxy-2-thiouracil
  • NSC 11999
  • NSC 1584
  • Ethyl 2-mercapto-6-oxo-1,6-dihydropyrimidine-5-carboxylate

Work with Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinecarboxylate28485-17-871 % similar Ethyl 1,6-dihydro-2-(methylthio)-6-oxo-5-pyrimidinecarboxylate53554-29-364 % similar Ethyl 2-amino-1,4-dihydro-4-oxo-5-pyrimidinecarboxylate15400-53-052 % similar Ethyl 2,4-dichloro-5-pyrimidinecarboxylate51940-64-850 % similar Ethyl 6-amino-1,2-dihydro-2-thioxo-5-pyrimidinecarboxylate774-07-249 % similar Diethyl 2,5-dihydroxyterephthalate5870-38-248 % similar Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate5909-24-045 % similar Ethyl 2-methyl-3-pyridinecarboxylate1721-26-245 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

7-Amino-3-cephem-4-carboxylic acid36923-17-8

Elsewhere

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