methyl 4-[[(2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]carbothioylamino]butanoate

Systemtic Name: methyl 4-[[(2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-[[(2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]butanoate CAS Name: 4-[[[(2S,5S)-5-methyl-2-(1-methyl-2-pyrrolyl)-1-azepanyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[(2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]butanoate Traditional Name: 4-[[(2S,5S)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioyl]amino]butyric acid methyl ester Formula: C18H29N3O2S MolecularWeight: 351.50676

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(N(CC1)C(=S)NCCCC(=O)OC)C2=CC=CN2C

Isomeric SMILES

C[C@H]1CC[C@H](N(CC1)C(=S)NCCCC(=O)OC)C2=CC=CN2C

InChI

InChI=1S/C18H29N3O2S/c1-14-8-9-16(15-6-5-12-20(15)2)21(13-10-14)18(24)19-11-4-7-17(22)23-3/h5-6,12,14,16H,4,7-11,13H2,1-3H3,(H,19,24)/t14-,16-/m0/s1