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

Systemtic Name: 3-methylbutyl 2-[1-[(3-bromanyl-4-propoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: isopentyl 2-[1-[(3-bromo-4-propoxy-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(3-bromo-4-propoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid 3-methylbutyl ester IUPAC Name: 3-methylbutyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(3-bromo-4-propoxy-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid isoamyl ester Formula: C22H30BrN3O5S MolecularWeight: 528.4597

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H30BrN3O5S/c1-4-10-30-18-6-5-15(12-16(18)23)20(28)25-22(32)26-9-8-24-21(29)17(26)13-19(27)31-11-7-14(2)3/h5-6,12,14,17H,4,7-11,13H2,1-3H3,(H,24,29)(H,25,28,32)