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

Systemtic Name: 3-methylbutyl 2-[1-[(3-bromanyl-4-methyl-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: isopentyl 2-[1-[(3-bromo-4-methyl-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(3-bromo-4-methylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid 3-methylbutyl ester IUPAC Name: 3-methylbutyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(3-bromo-4-methyl-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid isoamyl ester Formula: C20H26BrN3O4S MolecularWeight: 484.40714

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC(C)C)Br

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC(C)C)Br

InChI

InChI=1S/C20H26BrN3O4S/c1-12(2)6-9-28-17(25)11-16-19(27)22-7-8-24(16)20(29)23-18(26)14-5-4-13(3)15(21)10-14/h4-5,10,12,16H,6-9,11H2,1-3H3,(H,22,27)(H,23,26,29)