4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-N-(4-methylphenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-N-(4-methylphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-[2-(azepan-1-yl)-2-oxo-ethyl]-N-(p-tolyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-[2-(1-azepanyl)-2-oxoethyl]-N-(4-methylphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-[2-(azepan-1-yl)-2-keto-ethyl]-N-(p-tolyl)piperazin-4-ium-1-carbothioamide Formula: C20H31N4OS+ MolecularWeight: 375.55134

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

Isomeric SMILES

CC1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

InChI

InChI=1S/C20H30N4OS/c1-17-6-8-18(9-7-17)21-20(26)24-14-12-22(13-15-24)16-19(25)23-10-4-2-3-5-11-23/h6-9H,2-5,10-16H2,1H3,(H,21,26)/p+1