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

Systemtic Name: 3-phenylpropyl 2-[1-[(5-bromanyl-2-propoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: 3-phenylpropyl 2-[1-[(5-bromo-2-propoxy-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(5-bromo-2-propoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 2-[1-[(5-bromo-2-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(5-bromo-2-propoxy-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid 3-phenylpropyl ester Formula: C26H30BrN3O5S MolecularWeight: 576.5025

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC3=CC=CC=C3

Isomeric SMILES

CCCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC3=CC=CC=C3

InChI

InChI=1S/C26H30BrN3O5S/c1-2-14-34-22-11-10-19(27)16-20(22)24(32)29-26(36)30-13-12-28-25(33)21(30)17-23(31)35-15-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,16,21H,2,6,9,12-15,17H2,1H3,(H,28,33)(H,29,32,36)