phenethyl 2-[1-[[3-(3-methylbutoxy)phenyl]carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: phenethyl 2-[1-[[3-(3-methylbutoxy)phenyl]carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: phenethyl 2-[1-[(3-isopentyloxybenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[[3-(3-methylbutoxy)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid phenethyl ester IUPAC Name: phenethyl 2-[1-[[3-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(3-isoamoxybenzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid phenethyl ester Formula: C27H33N3O5S MolecularWeight: 511.63302

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCOC1=CC=CC(=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC3=CC=CC=C3

Isomeric SMILES

CC(C)CCOC1=CC=CC(=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC3=CC=CC=C3

InChI

InChI=1S/C27H33N3O5S/c1-19(2)11-15-34-22-10-6-9-21(17-22)25(32)29-27(36)30-14-13-28-26(33)23(30)18-24(31)35-16-12-20-7-4-3-5-8-20/h3-10,17,19,23H,11-16,18H2,1-2H3,(H,28,33)(H,29,32,36)