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

Systemtic Name: ethyl 2-[1-[(3-bromanyl-4-methyl-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C17H20BrN3O4S MolecularWeight: 442.3274

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC(=C(C=C2)C)Br

Isomeric SMILES

CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC(=C(C=C2)C)Br

InChI

InChI=1S/C17H20BrN3O4S/c1-3-25-14(22)9-13-16(24)19-6-7-21(13)17(26)20-15(23)11-5-4-10(2)12(18)8-11/h4-5,8,13H,3,6-7,9H2,1-2H3,(H,19,24)(H,20,23,26)