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

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

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=S)C1(CCCCC1OC(=O)CCC2=CC=CC=C2)C3=CN=CC=C3

Isomeric SMILES

CNC(=S)[C@@]1(CCCC[C@H]1OC(=O)CCC2=CC=CC=C2)C3=CN=CC=C3

InChI

InChI=1S/C22H26N2O2S/c1-23-21(27)22(18-10-7-15-24-16-18)14-6-5-11-19(22)26-20(25)13-12-17-8-3-2-4-9-17/h2-4,7-10,15-16,19H,5-6,11-14H2,1H3,(H,23,27)/t19-,22+/m1/s1