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

Systemtic Name: 2-[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-yl-cyclohexyl]ethyl 4-fluoranylbenzoate Openeye Name: 2-[(1R,2S)-2-(methylcarbamothioyl)-2-(3-pyridyl)cyclohexyl]ethyl 4-fluorobenzoate CAS Name: 4-fluorobenzoic 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 4-fluorobenzoate Traditional Name: 4-fluorobenzoic acid 2-[(1R,2S)-2-(methylthiocarbamoyl)-2-(3-pyridyl)cyclohexyl]ethyl ester Formula: C22H25FN2O2S MolecularWeight: 400.509503

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25FN2O2S/c1-24-21(28)22(18-6-4-13-25-15-18)12-3-2-5-17(22)11-14-27-20(26)16-7-9-19(23)10-8-16/h4,6-10,13,15,17H,2-3,5,11-12,14H2,1H3,(H,24,28)/t17-,22+/m1/s1