2-(3-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanamide bromide

Systemtic Name: 2-(3-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanamide bromide Openeye Name: 2-(3-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide bromide CAS Name: 2-(3-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide bromide IUPAC Name: 2-(3-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide bromide Traditional Name: 2-(3-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidinocyclohexyl]acetamide bromide Formula: C20H27BrN3OS- MolecularWeight: 437.41688

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1CCCCC1N2CCCC2)C(=O)CC3=CC(=CC=C3)N=C=S.[Br-]

Isomeric SMILES

CN([C@H]1CCCC[C@@H]1N2CCCC2)C(=O)CC3=CC(=CC=C3)N=C=S.[Br-]

InChI

InChI=1S/C20H27N3OS.BrH/c1-22(18-9-2-3-10-19(18)23-11-4-5-12-23)20(24)14-16-7-6-8-17(13-16)21-15-25;/h6-8,13,18-19H,2-5,9-12,14H2,1H3;1H/p-1/t18-,19-;/m0./s1