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

Systemtic Name: 4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-N-(4-ethoxyphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-[2-(azepan-1-yl)-2-oxo-ethyl]-N-(4-ethoxyphenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-[2-(1-azepanyl)-2-oxoethyl]-N-(4-ethoxyphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-[2-(azepan-1-yl)-2-keto-ethyl]-N-p-phenetyl-piperazin-4-ium-1-carbothioamide Formula: C21H33N4O2S+ MolecularWeight: 405.57732

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

Isomeric SMILES

CCOC1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

InChI

InChI=1S/C21H32N4O2S/c1-2-27-19-9-7-18(8-10-19)22-21(28)25-15-13-23(14-16-25)17-20(26)24-11-5-3-4-6-12-24/h7-10H,2-6,11-17H2,1H3,(H,22,28)/p+1