S-(4,6-Dimethyl-2-pyrimidinyl) O-(phenylmethyl) carbonothioate

C14H14N2O2SCAS 42116-21-2274.34 g/mol

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NSOON
Sulfide

Properties

Molecular formula
C14H14N2O2S
Molar mass
274.34 g/mol
Exact mass
274.0776 Da
logP
3.52Crippen estimate
Polar surface area
52.1 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
42116-21-2
SMILES
Cc1cc(C)nc(SC(=O)OCc2ccccc2)n1
InChIKey
DGAUFTRWMCEXLW-UHFFFAOYSA-N
InChI
InChI=1S/C14H14N2O2S/c1-10-8-11(2)16-13(15-10)19-14(17)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3

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Names and synonyms

3 names
  • Carbonothioic acid, S-(4,6-dimethyl-2-pyrimidinyl) O-(phenylmethyl) ester
  • (Phenylmethyl) (4,6-dimethylpyrimidin-2-yl)sulfanylmethanoate
  • Benzyl S-4,6-dimethylpyrimidin-2-yl thiocarbonate

Work with S-(4,6-Dimethyl-2-pyrimidinyl) O-(phenylmethyl) carbonothioate

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

O-(1,1-Dimethylethyl) S-(4,6-dimethyl-2-pyrimidinyl) carbonothioate41840-28-252 % similar Benzyl acetate140-11-443 % similar Bis(phenylmethyl) carbonate3459-92-543 % similar Dibenzyl oxalate7579-36-443 % similar Benzyl propionate122-63-441 % similar Dibenzyl succinate103-43-540 % similar Dibenzyl malonate15014-25-240 % similar Dibenzyl pyrocarbonate31139-36-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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