[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-yl-cyclohexyl] 2-phenylethanoate

Systemtic Name: [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-yl-cyclohexyl] 2-phenylethanoate Openeye Name: [(1R,2S)-2-(methylcarbamothioyl)-2-(3-pyridyl)cyclohexyl] 2-phenylacetate CAS Name: 2-phenylacetic acid [(1R,2S)-2-[methylamino(sulfanylidene)methyl]-2-(3-pyridinyl)cyclohexyl] ester IUPAC Name: [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 2-phenylacetate Traditional Name: 2-phenylacetic acid [(1R,2S)-2-(methylthiocarbamoyl)-2-(3-pyridyl)cyclohexyl] ester Formula: C21H24N2O2S MolecularWeight: 368.49246

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=S)C1(CCCCC1OC(=O)CC2=CC=CC=C2)C3=CN=CC=C3

Isomeric SMILES

CNC(=S)[C@@]1(CCCC[C@H]1OC(=O)CC2=CC=CC=C2)C3=CN=CC=C3

InChI

InChI=1S/C21H24N2O2S/c1-22-20(26)21(17-10-7-13-23-15-17)12-6-5-11-18(21)25-19(24)14-16-8-3-2-4-9-16/h2-4,7-10,13,15,18H,5-6,11-12,14H2,1H3,(H,22,26)/t18-,21+/m1/s1