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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC3=CC=CC=C3

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC3=CC=CC=C3

InChI

InChI=1S/C26H30BrN3O5S/c1-2-3-14-34-22-10-9-19(27)16-20(22)24(32)29-26(36)30-13-12-28-25(33)21(30)17-23(31)35-15-11-18-7-5-4-6-8-18/h4-10,16,21H,2-3,11-15,17H2,1H3,(H,28,33)(H,29,32,36)