3-methylbutyl 2-[3-oxidanylidene-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]ethanoate

Systemtic Name: 3-methylbutyl 2-[3-oxidanylidene-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]ethanoate Openeye Name: isopentyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate CAS Name: 2-[3-oxo-1-[[(1-oxo-3-phenylpropyl)amino]-sulfanylidenemethyl]-2-piperazinyl]acetic acid 3-methylbutyl ester IUPAC Name: 3-methylbutyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate Traditional Name: 2-[1-(hydrocinnamoylthiocarbamoyl)-3-keto-piperazin-2-yl]acetic acid isoamyl ester Formula: C21H29N3O4S MolecularWeight: 419.53766

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCC2=CC=CC=C2

Isomeric SMILES

CC(C)CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCC2=CC=CC=C2

InChI

InChI=1S/C21H29N3O4S/c1-15(2)10-13-28-19(26)14-17-20(27)22-11-12-24(17)21(29)23-18(25)9-8-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3,(H,22,27)(H,23,25,29)