phenethyl 2-[1-[(5-bromanyl-2-hexoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: phenethyl 2-[1-[(5-bromanyl-2-hexoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: phenethyl 2-[1-[(5-bromo-2-hexoxy-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(5-bromo-2-hexoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid phenethyl ester IUPAC Name: phenethyl 2-[1-[(5-bromo-2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(5-bromo-2-hexoxy-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid phenethyl ester Formula: C28H34BrN3O5S MolecularWeight: 604.55566

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC3=CC=CC=C3

Isomeric SMILES

CCCCCCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC3=CC=CC=C3

InChI

InChI=1S/C28H34BrN3O5S/c1-2-3-4-8-16-36-24-12-11-21(29)18-22(24)26(34)31-28(38)32-15-14-30-27(35)23(32)19-25(33)37-17-13-20-9-6-5-7-10-20/h5-7,9-12,18,23H,2-4,8,13-17,19H2,1H3,(H,30,35)(H,31,34,38)