chempirical

1-[2-(Methylsulfanyl)pyrimidin-4-yl]ethan-1-one

C7H8N2OSCAS 496863-48-0168.21 g/mol

Open in Covalent MOL file
ONNS
KetoneSulfide

Properties

Molecular formula
C7H8N2OS
Molar mass
168.21 g/mol
Exact mass
168.0357 Da
logP
1.40Crippen estimate
Polar surface area
42.9 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

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
496863-48-0
SMILES
CC(=O)C1=NC(=NC=C1)SC
InChIKey
WXQMROLQWGTVBM-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2OS/c1-5(10)6-3-4-8-7(9-6)11-2/h3-4H,1-2H3

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Names and synonyms

1 names
  • Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9ci)

Work with 1-[2-(Methylsulfanyl)pyrimidin-4-yl]ethan-1-one

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

2,6-Diacetylpyridine1129-30-250 % similar 4-Methyl-2-(methylthio)pyrimidine14001-63-947 % similar 4-Chloro-2-(methylthio)pyrimidine49844-90-847 % similar 2-(Methylthio)-4-pyrimidinecarboxaldehyde1074-68-646 % similar 2-Acetyl-4-methylpyridine59576-26-046 % similar 2-Acetylpyridine1122-62-946 % similar 2-(Methylthio)pyrimidin-4-amine2183-66-646 % similar Acetylpyrazine22047-25-246 % similar

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

Same formula

N-(4-Hydroxyphenyl)thiourea1520-27-0 2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one17583-10-7 (3-Hydroxyphenyl)thiourea3394-05-6

Elsewhere

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