4-[(2,5-dimethoxyphenyl)methyl]-N-(3-methylphenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-[(2,5-dimethoxyphenyl)methyl]-N-(3-methylphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-[(2,5-dimethoxyphenyl)methyl]-N-(m-tolyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-[(2,5-dimethoxyphenyl)methyl]-N-(3-methylphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[(2,5-dimethoxyphenyl)methyl]-N-(3-methylphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-(2,5-dimethoxybenzyl)-N-(m-tolyl)piperazin-4-ium-1-carbothioamide Formula: C21H28N3O2S+ MolecularWeight: 386.53092

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=S)N2CC[NH+](CC2)CC3=C(C=CC(=C3)OC)OC

Isomeric SMILES

CC1=CC(=CC=C1)NC(=S)N2CC[NH+](CC2)CC3=C(C=CC(=C3)OC)OC

InChI

InChI=1S/C21H27N3O2S/c1-16-5-4-6-18(13-16)22-21(27)24-11-9-23(10-12-24)15-17-14-19(25-2)7-8-20(17)26-3/h4-8,13-14H,9-12,15H2,1-3H3,(H,22,27)/p+1