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

Systemtic Name: (phenylmethyl) 2-[1-[(3-bromanyl-4-butoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: benzyl 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 (phenylmethyl) ester IUPAC Name: benzyl 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 benzyl ester Formula: C25H28BrN3O5S MolecularWeight: 562.47592

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC3=CC=CC=C3)Br

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC3=CC=CC=C3)Br

InChI

InChI=1S/C25H28BrN3O5S/c1-2-3-13-33-21-10-9-18(14-19(21)26)23(31)28-25(35)29-12-11-27-24(32)20(29)15-22(30)34-16-17-7-5-4-6-8-17/h4-10,14,20H,2-3,11-13,15-16H2,1H3,(H,27,32)(H,28,31,35)