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

Systemtic Name: (phenylmethyl) 2-[1-[[3-bromanyl-4-(2-methylpropoxy)phenyl]carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: benzyl 2-[1-[(3-bromo-4-isobutoxy-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[[3-bromo-4-(2-methylpropoxy)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(3-bromo-4-isobutoxy-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:

CC(C)COC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC3=CC=CC=C3)Br

Isomeric SMILES

CC(C)COC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC3=CC=CC=C3)Br

InChI

InChI=1S/C25H28BrN3O5S/c1-16(2)14-33-21-9-8-18(12-19(21)26)23(31)28-25(35)29-11-10-27-24(32)20(29)13-22(30)34-15-17-6-4-3-5-7-17/h3-9,12,16,20H,10-11,13-15H2,1-2H3,(H,27,32)(H,28,31,35)