[2,5-bis(oxidanylidene)-1-phenyl-pyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-carbamimidothioate

Systemtic Name: [2,5-bis(oxidanylidene)-1-phenyl-pyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-carbamimidothioate Openeye Name: 3-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dioxo-1-phenyl-pyrrolidin-3-yl)-1-ethyl-isothiourea CAS Name: N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidothioic acid (2,5-dioxo-1-phenyl-3-pyrrolidinyl) ester IUPAC Name: (2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidothioate Traditional Name: 2-(2,5-diketo-1-phenyl-pyrrolidin-3-yl)-1-ethyl-3-piperonyl-isothiourea Formula: C21H21N3O4S MolecularWeight: 411.47414

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCNC(=NCC1=CC2=C(C=C1)OCO2)SC3CC(=O)N(C3=O)C4=CC=CC=C4

Isomeric SMILES

CCNC(=NCC1=CC2=C(C=C1)OCO2)SC3CC(=O)N(C3=O)C4=CC=CC=C4

InChI

InChI=1S/C21H21N3O4S/c1-2-22-21(23-12-14-8-9-16-17(10-14)28-13-27-16)29-18-11-19(25)24(20(18)26)15-6-4-3-5-7-15/h3-10,18H,2,11-13H2,1H3,(H,22,23)