[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-yl-cyclohexyl] 4-(dimethylamino)benzoate

Systemtic Name: [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-yl-cyclohexyl] 4-(dimethylamino)benzoate Openeye Name: [(1R,2S)-2-(methylcarbamothioyl)-2-(3-pyridyl)cyclohexyl] 4-(dimethylamino)benzoate CAS Name: 4-(dimethylamino)benzoic acid [(1R,2S)-2-[methylamino(sulfanylidene)methyl]-2-(3-pyridinyl)cyclohexyl] ester IUPAC Name: [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(dimethylamino)benzoate Traditional Name: 4-(dimethylamino)benzoic acid [(1R,2S)-2-(methylthiocarbamoyl)-2-(3-pyridyl)cyclohexyl] ester Formula: C22H27N3O2S MolecularWeight: 397.53368

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3O2S/c1-23-21(28)22(17-7-6-14-24-15-17)13-5-4-8-19(22)27-20(26)16-9-11-18(12-10-16)25(2)3/h6-7,9-12,14-15,19H,4-5,8,13H2,1-3H3,(H,23,28)/t19-,22+/m1/s1