(2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(3-methylsulfanylpropyl)azepane-1-carbothioamide

Systemtic Name: (2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(3-methylsulfanylpropyl)azepane-1-carbothioamide Openeye Name: (2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(3-methylsulfanylpropyl)azepane-1-carbothioamide CAS Name: (2S,5S)-5-methyl-2-(1-methyl-2-pyrrolyl)-N-[3-(methylthio)propyl]-1-azepanecarbothioamide IUPAC Name: (2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-(3-methylsulfanylpropyl)azepane-1-carbothioamide Traditional Name: (2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)-N-[3-(methylthio)propyl]azepane-1-carbothioamide Formula: C17H29N3S2 MolecularWeight: 339.56226

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(N(CC1)C(=S)NCCCSC)C2=CC=CN2C

Isomeric SMILES

C[C@H]1CC[C@H](N(CC1)C(=S)NCCCSC)C2=CC=CN2C

InChI

InChI=1S/C17H29N3S2/c1-14-7-8-16(15-6-4-11-19(15)2)20(12-9-14)17(21)18-10-5-13-22-3/h4,6,11,14,16H,5,7-10,12-13H2,1-3H3,(H,18,21)/t14-,16-/m0/s1