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

Systemtic Name: 3-phenylpropyl 2-[1-[(5-bromanyl-2-hexoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: 3-phenylpropyl 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 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 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 3-phenylpropyl ester Formula: C29H36BrN3O5S MolecularWeight: 618.58224

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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)OCCCC3=CC=CC=C3

Isomeric SMILES

CCCCCCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC3=CC=CC=C3

InChI

InChI=1S/C29H36BrN3O5S/c1-2-3-4-8-17-37-25-14-13-22(30)19-23(25)27(35)32-29(39)33-16-15-31-28(36)24(33)20-26(34)38-18-9-12-21-10-6-5-7-11-21/h5-7,10-11,13-14,19,24H,2-4,8-9,12,15-18,20H2,1H3,(H,31,36)(H,32,35,39)