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

Systemtic Name: 4-[(4,5-dimethoxy-2-methyl-phenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-[(4,5-dimethoxy-2-methyl-phenyl)methyl]-N-(2-furylmethyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(2-furanylmethyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-(4,5-dimethoxy-2-methyl-benzyl)-N-(2-furfuryl)piperazin-4-ium-1-carbothioamide Formula: C20H28N3O3S+ MolecularWeight: 390.51962

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C[NH+]2CCN(CC2)C(=S)NCC3=CC=CO3)OC)OC

Isomeric SMILES

CC1=CC(=C(C=C1C[NH+]2CCN(CC2)C(=S)NCC3=CC=CO3)OC)OC

InChI

InChI=1S/C20H27N3O3S/c1-15-11-18(24-2)19(25-3)12-16(15)14-22-6-8-23(9-7-22)20(27)21-13-17-5-4-10-26-17/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,21,27)/p+1