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

Systemtic Name: methyl 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: methyl 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 4-[(4-piperonylpiperazin-4-ium-1-carbothioyl)amino]benzoic acid methyl ester Formula: C21H24N3O4S+ MolecularWeight: 414.49796

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H23N3O4S/c1-26-20(25)16-3-5-17(6-4-16)22-21(29)24-10-8-23(9-11-24)13-15-2-7-18-19(12-15)28-14-27-18/h2-7,12H,8-11,13-14H2,1H3,(H,22,29)/p+1