4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-N-(2,3-dimethylphenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-N-(2,3-dimethylphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-[2-(azepan-1-yl)-2-oxo-ethyl]-N-(2,3-dimethylphenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-[2-(1-azepanyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,3-dimethylphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-[2-(azepan-1-yl)-2-keto-ethyl]-N-(2,3-dimethylphenyl)piperazin-4-ium-1-carbothioamide Formula: C21H33N4OS+ MolecularWeight: 389.57792

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H32N4OS/c1-17-8-7-9-19(18(17)2)22-21(27)25-14-12-23(13-15-25)16-20(26)24-10-5-3-4-6-11-24/h7-9H,3-6,10-16H2,1-2H3,(H,22,27)/p+1