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

Systemtic Name: methyl 2-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbothioylamino]phenyl]ethanoate Openeye Name: methyl 2-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate CAS Name: 2-[4-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate Traditional Name: 2-[4-[(4-piperonylpiperazine-1-carbothioyl)amino]phenyl]acetic acid methyl ester Formula: C22H25N3O4S MolecularWeight: 427.5166

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=CC=C(C=C1)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)CC1=CC=C(C=C1)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H25N3O4S/c1-27-21(26)13-16-2-5-18(6-3-16)23-22(30)25-10-8-24(9-11-25)14-17-4-7-19-20(12-17)29-15-28-19/h2-7,12H,8-11,13-15H2,1H3,(H,23,30)