chempirical

2,3-Dihydro-2-thioxo-6-(trifluoromethyl)-4(1H)-pyrimidinone

C5H3F3N2OSCAS 368-54-7196.15 g/mol

Open in Covalent MOL file
OHFFFNHSN
Alkyl halidePhenolThiol

Properties

Molecular formula
C5H3F3N2OS
Molar mass
196.15 g/mol
Exact mass
195.9918 Da
Melting point
247–249 °C
logP
1.49Crippen estimate
Polar surface area
46.0 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0

Identifiers

CAS number
368-54-7
SMILES
Oc1cc(C(F)(F)F)nc(S)n1
InChIKey
YZAOETRYQWFEOY-UHFFFAOYSA-N
InChI
InChI=1S/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)

Weigh it out

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

Names and synonyms

13 names · show all
  • 4(1H)-Pyrimidinone, 2,3-dihydro-2-thioxo-6-(trifluoromethyl)-
  • Uracil, 2-thio-6-(trifluoromethyl)-
  • 6-Trifluoromethyl-2-thiouracil
  • NSC 400847
  • 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol
  • 2-Sulfanylidene-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidin-4-one
  • 2-Sulfanyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
  • 2-Thioxo-6-trifluoromethyl-2,3-dihydro-1H-pyrimidin-4-one
  • 2-Sulfanyl-6-(trifluoromethyl)pyrimidin-4-ol
  • 2-Sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-one
  • 2-Mercapto-6-trifluoromethyl-3H-pyrimidin-4-one
  • 2-Sulfanyl-6-(trifluoromethyl)-1,4-dihydropyrimidin-4-one
  • 2-Mercapto-6-(trifluoromethyl)pyrimidin-4-ol

Work with 2,3-Dihydro-2-thioxo-6-(trifluoromethyl)-4(1H)-pyrimidinone

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

6-Amino-2-thiouracil1004-40-648 % similar Methylthiouracil56-04-248 % similar Propylthiouracil51-52-546 % similar 6-Phenyl-2-thiouracil36822-11-443 % similar 2-Thiouracil141-90-242 % similar 4-(Trifluoromethyl)-2(1H)-pyridinone50650-59-439 % similar 4-(Trifluoromethyl)-2(1H)-quinolinone25199-84-238 % similar 5-[3,5-Bis(trifluoromethyl)phenyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione175276-77-437 % similar

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

Elsewhere

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