3-phenylpropyl 2-[1-[(3-bromanyl-4-butoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: 3-phenylpropyl 2-[1-[(3-bromanyl-4-butoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: 3-phenylpropyl 2-[1-[(3-bromo-4-butoxy-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(3-bromo-4-butoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(3-bromo-4-butoxy-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid 3-phenylpropyl ester Formula: C27H32BrN3O5S MolecularWeight: 590.52908

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC3=CC=CC=C3)Br

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC3=CC=CC=C3)Br

InChI

InChI=1S/C27H32BrN3O5S/c1-2-3-15-35-23-12-11-20(17-21(23)28)25(33)30-27(37)31-14-13-29-26(34)22(31)18-24(32)36-16-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,17,22H,2-3,7,10,13-16,18H2,1H3,(H,29,34)(H,30,33,37)