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

Systemtic Name: 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-yl-cyclohexyl]ethyl benzoate Openeye Name: 2-[(1R,2S)-2-(methylcarbamothioyl)-2-(3-pyridyl)cyclohexyl]ethyl benzoate CAS Name: benzoic acid 2-[(1R,2S)-2-[methylamino(sulfanylidene)methyl]-2-(3-pyridinyl)cyclohexyl]ethyl ester IUPAC Name: 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl]ethyl benzoate Traditional Name: benzoic acid 2-[(1R,2S)-2-(methylthiocarbamoyl)-2-(3-pyridyl)cyclohexyl]ethyl ester Formula: C22H26N2O2S MolecularWeight: 382.51904

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=S)C1(CCCCC1CCOC(=O)C2=CC=CC=C2)C3=CN=CC=C3

Isomeric SMILES

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

InChI

InChI=1S/C22H26N2O2S/c1-23-21(27)22(19-11-7-14-24-16-19)13-6-5-10-18(22)12-15-26-20(25)17-8-3-2-4-9-17/h2-4,7-9,11,14,16,18H,5-6,10,12-13,15H2,1H3,(H,23,27)/t18-,22+/m1/s1