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

Systemtic Name: cyclohexyl 2-[1-[(3-bromanyl-4-methyl-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: cyclohexyl 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 cyclohexyl ester IUPAC Name: cyclohexyl 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 cyclohexyl ester Formula: C21H26BrN3O4S MolecularWeight: 496.41784

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC3CCCCC3)Br

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC3CCCCC3)Br

InChI

InChI=1S/C21H26BrN3O4S/c1-13-7-8-14(11-16(13)22)19(27)24-21(30)25-10-9-23-20(28)17(25)12-18(26)29-15-5-3-2-4-6-15/h7-8,11,15,17H,2-6,9-10,12H2,1H3,(H,23,28)(H,24,27,30)