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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CNC(=S)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

Isomeric SMILES

COC1=CC=C(C=C1)CNC(=S)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

InChI

InChI=1S/C21H32N4O2S/c1-27-19-8-6-18(7-9-19)16-22-21(28)25-14-12-23(13-15-25)17-20(26)24-10-4-2-3-5-11-24/h6-9H,2-5,10-17H2,1H3,(H,22,28)/p+1