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

Systemtic Name: [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-yl-cyclohexyl] pyridine-4-carboxylate Openeye Name: [(1R,2S)-2-(methylcarbamothioyl)-2-(3-pyridyl)cyclohexyl] pyridine-4-carboxylate CAS Name: 4-pyridinecarboxylic acid [(1R,2S)-2-[methylamino(sulfanylidene)methyl]-2-(3-pyridinyl)cyclohexyl] ester IUPAC Name: [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] pyridine-4-carboxylate Traditional Name: isonicotinic acid [(1R,2S)-2-(methylthiocarbamoyl)-2-(3-pyridyl)cyclohexyl] ester Formula: C19H21N3O2S MolecularWeight: 355.45394

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H21N3O2S/c1-20-18(25)19(15-5-4-10-22-13-15)9-3-2-6-16(19)24-17(23)14-7-11-21-12-8-14/h4-5,7-8,10-13,16H,2-3,6,9H2,1H3,(H,20,25)/t16-,19+/m1/s1