4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbothioylamino]benzoic acid

Systemtic Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbothioylamino]benzoic acid Openeye Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]benzoic acid CAS Name: 4-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]benzoic acid Traditional Name: 4-[(4-piperonylpiperazine-1-carbothioyl)amino]benzoic acid Formula: C20H21N3O4S MolecularWeight: 399.46344

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=S)NC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=S)NC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C20H21N3O4S/c24-19(25)15-2-4-16(5-3-15)21-20(28)23-9-7-22(8-10-23)12-14-1-6-17-18(11-14)27-13-26-17/h1-6,11H,7-10,12-13H2,(H,21,28)(H,24,25)