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

Systemtic Name: methyl 2-[1-[(3-iodanyl-4-methyl-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: methyl 2-[1-[(3-iodo-4-methyl-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(3-iodo-4-methylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid methyl ester IUPAC Name: methyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(3-iodo-4-methyl-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid methyl ester Formula: C16H18IN3O4S MolecularWeight: 475.30129

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC)I

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC)I

InChI

InChI=1S/C16H18IN3O4S/c1-9-3-4-10(7-11(9)17)14(22)19-16(25)20-6-5-18-15(23)12(20)8-13(21)24-2/h3-4,7,12H,5-6,8H2,1-2H3,(H,18,23)(H,19,22,25)