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

Systemtic Name: phenethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: phenethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[(3-methyl-1-oxobutyl)amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid phenethyl ester IUPAC Name: phenethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-(isovalerylthiocarbamoyl)-3-keto-piperazin-2-yl]acetic acid phenethyl ester Formula: C20H27N3O4S MolecularWeight: 405.51108

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H27N3O4S/c1-14(2)12-17(24)22-20(28)23-10-9-21-19(26)16(23)13-18(25)27-11-8-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,21,26)(H,22,24,28)