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

Systemtic Name: ethyl 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]benzoate CAS Name: 3-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]benzoate Traditional Name: 3-[(4-piperonylpiperazine-1-carbothioyl)amino]benzoic acid ethyl ester Formula: C22H25N3O4S MolecularWeight: 427.5166

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H25N3O4S/c1-2-27-21(26)17-4-3-5-18(13-17)23-22(30)25-10-8-24(9-11-25)14-16-6-7-19-20(12-16)29-15-28-19/h3-7,12-13H,2,8-11,14-15H2,1H3,(H,23,30)