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

Systemtic Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbothioylamino]benzoate Openeye Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]benzoate Traditional Name: 2-[(4-piperonylpiperazine-1-carbothioyl)amino]benzoic acid methyl ester Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

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