chempirical

Thiobarbituric acid

C4H4N2O2SCAS 504-17-6144.15 g/mol

Open in Covalent MOL file
ONHSNHO

Properties

Molecular formula
C4H4N2O2S
Molar mass
144.15 g/mol
Exact mass
143.9993 Da
Density
1.66 g/mL
Melting point
245 °C
logP
0.59Crippen estimate
Polar surface area
65.2 Ų
H-bond donors / acceptors
2 / 1
Rotatable bonds
0

Identifiers

CAS number
504-17-6
SMILES
OC1=NC(=S)N=C(O)C1
InChIKey
RVBUGGBMJDPOST-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

21 names · show all
  • 4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo-
  • Barbituric acid, 2-thio-
  • Dihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione
  • 2-Thiobarbituric acid
  • 2-Mercapto-4,6-dihydroxypyrimidine
  • 2-Thio-4,6-dioxypyrimidine
  • Bathyran
  • 2-Mercaptobarbituric acid
  • Austranal
  • 2-Mercaptopyrimidine-4,6-diol
  • 4,6-Dihydroxy-2-mercaptopyrimidine
  • Hexahydropyrimidine-4,6-dione-2-thione
  • 1,2,3,4,5,6-Hexahydro-4,6-dioxopyrimidine-2-thione
  • NSC 4733
  • 2-Thiopyrimidine-4,6-diol
  • 2-Thioxodihydropyrimidine-4,6(1H,5H)-dione
  • 2-Thioxo-dihydro-pyrimidine-4,6-dione
  • 2-Thioxopyrimidine-4,6-dione
  • 2-Mercaptopyrimidine-4,6(1H,5H)-dione
  • 2-Sulfanyl-1,4,5,6-tetrahydropyrimidine-4,6-dione
  • 2-Sulfanylidene-1,3-diazinane-4,6-dione

Work with Thiobarbituric acid

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

Barbituric acid67-52-748 % similar N-(1,4,5,6-Tetrahydro-4,6-dioxo-2-pyrimidinyl)cyanamide55067-10-244 % similar Malonic dihydrazide3815-86-939 % similar Rhodanine141-84-437 % similar 2-Methyl-4,6-pyrimidinedione40497-30-133 % similar 2,5-Diketopiperazine106-57-032 % similar Hydantoin461-72-331 % similar 1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione2565-47-130 % similar

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

Same formula

4-Methyl-1,2,3-thiadiazole-5-carboxylic acid18212-21-0

Elsewhere

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