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

C₇H₈N₂OSCAS 496863-48-0168.21 g/mol

Open in Covalent MOL file

Ketone Sulfide

Properties

Molecular formula: C₇H₈N₂OS
Molar mass: 168.21 g/mol
Exact mass: 168.0357 Da
logP: 1.40Crippen estimate
Polar surface area: 42.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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

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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