2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-(3-ethanoylphenyl)pyrazolidine-1-carboxamide

Systemtic Name: 2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-(3-ethanoylphenyl)pyrazolidine-1-carboxamide Openeye Name: N-(3-acetylphenyl)-2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)pyrazolidine-1-carboxamide CAS Name: N-(3-acetylphenyl)-2-[(1,3-benzodioxol-5-ylmethylamino)-sulfanylidenemethyl]-1-pyrazolidinecarboxamide IUPAC Name: N-(3-acetylphenyl)-2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)pyrazolidine-1-carboxamide Traditional Name: N-(3-acetylphenyl)-2-(piperonylthiocarbamoyl)pyrazolidine-1-carboxamide Formula: C21H22N4O4S MolecularWeight: 426.48878

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=CC=C1)NC(=O)N2CCCN2C(=S)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC(=O)C1=CC(=CC=C1)NC(=O)N2CCCN2C(=S)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H22N4O4S/c1-14(26)16-4-2-5-17(11-16)23-20(27)24-8-3-9-25(24)21(30)22-12-15-6-7-18-19(10-15)29-13-28-18/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H,22,30)(H,23,27)