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

Systemtic Name: butan-2-yl 2-[1-[(5-bromanyl-2-propoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: sec-butyl 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 butan-2-yl ester IUPAC Name: butan-2-yl 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 sec-butyl ester Formula: C21H28BrN3O5S MolecularWeight: 514.43312

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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)OC(C)CC

Isomeric SMILES

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

InChI

InChI=1S/C21H28BrN3O5S/c1-4-10-29-17-7-6-14(22)11-15(17)19(27)24-21(31)25-9-8-23-20(28)16(25)12-18(26)30-13(3)5-2/h6-7,11,13,16H,4-5,8-10,12H2,1-3H3,(H,23,28)(H,24,27,31)