methyl 4-[3-(2-oxidanylidenepyrrolidin-1-yl)propylcarbamothioylamino]benzoate

Systemtic Name: methyl 4-[3-(2-oxidanylidenepyrrolidin-1-yl)propylcarbamothioylamino]benzoate Openeye Name: methyl 4-[3-(2-oxopyrrolidin-1-yl)propylcarbamothioylamino]benzoate CAS Name: 4-[[[3-(2-oxo-1-pyrrolidinyl)propylamino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[3-(2-oxopyrrolidin-1-yl)propylcarbamothioylamino]benzoate Traditional Name: 4-[3-(2-ketopyrrolidino)propylthiocarbamoylamino]benzoic acid methyl ester Formula: C16H21N3O3S MolecularWeight: 335.42124

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=S)NCCCN2CCCC2=O

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=S)NCCCN2CCCC2=O

InChI

InChI=1S/C16H21N3O3S/c1-22-15(21)12-5-7-13(8-6-12)18-16(23)17-9-3-11-19-10-2-4-14(19)20/h5-8H,2-4,9-11H2,1H3,(H2,17,18,23)