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

Systemtic Name: 3-methylbutyl 2-[1-[(3-methylphenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: isopentyl 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 3-methylbutyl ester IUPAC Name: 3-methylbutyl 2-[1-[(3-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[3-keto-1-(m-toluoylthiocarbamoyl)piperazin-2-yl]acetic acid isoamyl ester Formula: C20H27N3O4S MolecularWeight: 405.51108

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H27N3O4S/c1-13(2)7-10-27-17(24)12-16-19(26)21-8-9-23(16)20(28)22-18(25)15-6-4-5-14(3)11-15/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,21,26)(H,22,25,28)