Tetrahydro-2-methyl-3-thioxo-1,2,4-triazine-5,6-dione

C₄H₅N₃O₂SCAS 58909-39-0159.16 g/mol

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Properties

Molecular formula: C₄H₅N₃O₂S
Molar mass: 159.16 g/mol
Exact mass: 159.0102 Da
Melting point: 235–240 °C
logP: -0.46Crippen estimate
Polar surface area: 70.9 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

58909-39-0

SMILES

Cn1[nH]c(=O)c(O)nc1=S

InChIKey

UMWWHOXOVPIGFD-UHFFFAOYSA-N

InChI

InChI=1S/C4H5N3O2S/c1-7-4(10)5-2(8)3(9)6-7/h1H3,(H,6,9)(H,5,8,10)

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Names and synonyms

5 names

1,2,4-Triazine-5,6-dione, tetrahydro-2-methyl-3-thioxo-
Ro 11-8390
2-Methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazine-3-thiol
2,5-Dihydro-6-hydroxy-2-methyl-5-oxo-3-mercapto-1,2,4-triazine
2-Methyl-3-sulfanylidene-1,2,4-triazinane-5,6-dione

Work with Tetrahydro-2-methyl-3-thioxo-1,2,4-triazine-5,6-dione

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

4,6-Dihydroxy-5-methylpyrimidine63447-38-133 % similar 4,6-Dihydroxy-5-methoxypyrimidine5193-84-030 % similar

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

Elsewhere

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