phenethyl 2-[1-(octanoylcarbamothioyl)-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: phenethyl 2-[1-(octanoylcarbamothioyl)-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: phenethyl 2-[1-(octanoylcarbamothioyl)-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[3-oxo-1-[(1-oxooctylamino)-sulfanylidenemethyl]-2-piperazinyl]acetic acid phenethyl ester IUPAC Name: phenethyl 2-[1-(octanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-(caprylylthiocarbamoyl)-3-keto-piperazin-2-yl]acetic acid phenethyl ester Formula: C23H33N3O4S MolecularWeight: 447.59082

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCC2=CC=CC=C2

Isomeric SMILES

CCCCCCCC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCC2=CC=CC=C2

InChI

InChI=1S/C23H33N3O4S/c1-2-3-4-5-9-12-20(27)25-23(31)26-15-14-24-22(29)19(26)17-21(28)30-16-13-18-10-7-6-8-11-18/h6-8,10-11,19H,2-5,9,12-17H2,1H3,(H,24,29)(H,25,27,31)