(2S,5S)-N-(4-methoxyphenyl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide

Systemtic Name: (2S,5S)-N-(4-methoxyphenyl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide Openeye Name: (2S,5S)-N-(4-methoxyphenyl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide CAS Name: (2S,5S)-N-(4-methoxyphenyl)-5-methyl-2-(1-methyl-2-pyrrolyl)-1-azepanecarbothioamide IUPAC Name: (2S,5S)-N-(4-methoxyphenyl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide Traditional Name: (2S,5S)-N-(4-methoxyphenyl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide Formula: C20H27N3OS MolecularWeight: 357.51288

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(N(CC1)C(=S)NC2=CC=C(C=C2)OC)C3=CC=CN3C

Isomeric SMILES

C[C@H]1CC[C@H](N(CC1)C(=S)NC2=CC=C(C=C2)OC)C3=CC=CN3C

InChI

InChI=1S/C20H27N3OS/c1-15-6-11-19(18-5-4-13-22(18)2)23(14-12-15)20(25)21-16-7-9-17(24-3)10-8-16/h4-5,7-10,13,15,19H,6,11-12,14H2,1-3H3,(H,21,25)/t15-,19-/m0/s1