cyclohexyl 2-[1-[(3-methylphenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: cyclohexyl 2-[1-[(3-methylphenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: cyclohexyl 2-[1-[(3-methylbenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(3-methylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid cyclohexyl ester IUPAC Name: cyclohexyl 2-[1-[(3-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[3-keto-1-(m-toluoylthiocarbamoyl)piperazin-2-yl]acetic acid cyclohexyl ester Formula: C21H27N3O4S MolecularWeight: 417.52178

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N3O4S/c1-14-6-5-7-15(12-14)19(26)23-21(29)24-11-10-22-20(27)17(24)13-18(25)28-16-8-3-2-4-9-16/h5-7,12,16-17H,2-4,8-11,13H2,1H3,(H,22,27)(H,23,26,29)