4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-N-(2-chloranyl-4,6-dimethyl-phenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-N-(2-chloranyl-4,6-dimethyl-phenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-[2-(azepan-1-yl)-2-oxo-ethyl]-N-(2-chloro-4,6-dimethyl-phenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-[2-(1-azepanyl)-2-oxoethyl]-N-(2-chloro-4,6-dimethylphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-chloro-4,6-dimethylphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-[2-(azepan-1-yl)-2-keto-ethyl]-N-(2-chloro-4,6-dimethyl-phenyl)piperazin-4-ium-1-carbothioamide Formula: C21H32ClN4OS+ MolecularWeight: 424.02298

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H31ClN4OS/c1-16-13-17(2)20(18(22)14-16)23-21(28)26-11-9-24(10-12-26)15-19(27)25-7-5-3-4-6-8-25/h13-14H,3-12,15H2,1-2H3,(H,23,28)/p+1