4-[(4,5-dimethoxy-2-methyl-phenyl)methyl]-N-(3-methoxyphenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-[(4,5-dimethoxy-2-methyl-phenyl)methyl]-N-(3-methoxyphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-[(4,5-dimethoxy-2-methyl-phenyl)methyl]-N-(3-methoxyphenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(3-methoxyphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(3-methoxyphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-(4,5-dimethoxy-2-methyl-benzyl)-N-(3-methoxyphenyl)piperazin-4-ium-1-carbothioamide Formula: C22H30N3O3S+ MolecularWeight: 416.5569

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C[NH+]2CCN(CC2)C(=S)NC3=CC(=CC=C3)OC)OC)OC

Isomeric SMILES

CC1=CC(=C(C=C1C[NH+]2CCN(CC2)C(=S)NC3=CC(=CC=C3)OC)OC)OC

InChI

InChI=1S/C22H29N3O3S/c1-16-12-20(27-3)21(28-4)13-17(16)15-24-8-10-25(11-9-24)22(29)23-18-6-5-7-19(14-18)26-2/h5-7,12-14H,8-11,15H2,1-4H3,(H,23,29)/p+1