3-phenylpropyl 2-[1-(hexanoylcarbamothioyl)-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: 3-phenylpropyl 2-[1-(hexanoylcarbamothioyl)-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: 3-phenylpropyl 2-[1-(hexanoylcarbamothioyl)-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[3-oxo-1-[(1-oxohexylamino)-sulfanylidenemethyl]-2-piperazinyl]acetic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-(caproylthiocarbamoyl)-3-keto-piperazin-2-yl]acetic acid 3-phenylpropyl ester Formula: C22H31N3O4S MolecularWeight: 433.56424

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCCC2=CC=CC=C2

Isomeric SMILES

CCCCCC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCCC2=CC=CC=C2

InChI

InChI=1S/C22H31N3O4S/c1-2-3-5-12-19(26)24-22(30)25-14-13-23-21(28)18(25)16-20(27)29-15-8-11-17-9-6-4-7-10-17/h4,6-7,9-10,18H,2-3,5,8,11-16H2,1H3,(H,23,28)(H,24,26,30)