methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbothioylamino]-4,5-dimethoxy-benzoate

Systemtic Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbothioylamino]-4,5-dimethoxy-benzoate Openeye Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-4,5-dimethoxy-benzoate CAS Name: 2-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-4,5-dimethoxybenzoic acid methyl ester IUPAC Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-4,5-dimethoxybenzoate Traditional Name: 4,5-dimethoxy-2-[(4-piperonylpiperazine-1-carbothioyl)amino]benzoic acid methyl ester Formula: C23H27N3O6S MolecularWeight: 473.54198

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(=O)OC)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(=O)OC)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)OC

InChI

InChI=1S/C23H27N3O6S/c1-28-19-11-16(22(27)30-3)17(12-20(19)29-2)24-23(33)26-8-6-25(7-9-26)13-15-4-5-18-21(10-15)32-14-31-18/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,24,33)