chempirical

4-Thiouracil

C4H4N2OSCAS 591-28-6128.15 g/mol

Open in Covalent MOL file
HONSHN
PhenolThiol

Properties

Molecular formula
C4H4N2OS
Molar mass
128.15 g/mol
Exact mass
128.0044 Da
Melting point
289–290 °C (decomposes)
logP
0.47Crippen estimate
Polar surface area
46.0 Ų
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
591-28-6
SMILES
Oc1nccc(S)n1
InChIKey
OVONXEQGWXGFJD-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8)

Weigh it out

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

Names and synonyms

6 names
  • 2(1H)-Pyrimidinone, 3,4-dihydro-4-thioxo-
  • Uracil, 4-thio-
  • 3,4-Dihydro-4-thioxo-2(1H)-pyrimidinone
  • 4-Thiopyrimidin-2-one
  • NSC 43288
  • 2-Hydroxy-4-mercaptopyrimidine

Work with 4-Thiouracil

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

Uracil66-22-856 % similar 2,4-Dithiouracil2001-93-652 % similar 6-Hydrazinyl-2(1H)-pyrimidinone3310-41-648 % similar 4-Methyl-2-pyrimidinol monohydrochloride5348-51-647 % similar Pyrimidone557-01-742 % similar 2-Mercaptopyridine2637-34-537 % similar 2-Pyrimidinone hydrochloride38353-09-237 % similar 2-Mercaptopyridine73018-10-737 % similar

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

Same formula

2-Amino-5-thiazolecarboxaldehyde1003-61-8 2-Thiouracil141-90-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia