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

Systemtic Name: (2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(4-nitrophenyl)azepane-1-carbothioamide Openeye Name: (2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(4-nitrophenyl)azepane-1-carbothioamide CAS Name: (2S,5S)-5-methyl-2-(1-methyl-2-pyrrolyl)-N-(4-nitrophenyl)-1-azepanecarbothioamide IUPAC Name: (2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(4-nitrophenyl)azepane-1-carbothioamide Traditional Name: (2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(4-nitrophenyl)azepane-1-carbothioamide Formula: C19H24N4O2S MolecularWeight: 372.48446

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(N(CC1)C(=S)NC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CN3C

Isomeric SMILES

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

InChI

InChI=1S/C19H24N4O2S/c1-14-5-10-18(17-4-3-12-21(17)2)22(13-11-14)19(26)20-15-6-8-16(9-7-15)23(24)25/h3-4,6-9,12,14,18H,5,10-11,13H2,1-2H3,(H,20,26)/t14-,18-/m0/s1