phenethyl 4-[[(2-methylphenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[(2-methylphenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[(2-methylbenzoyl)amino]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[[(2-methylphenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[(2-methylbenzoyl)amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[(o-toluoylamino)thiocarbamoylamino]butyric acid phenethyl ester Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(=O)NNC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2

Isomeric SMILES

CC1=CC=CC=C1C(=O)NNC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2

InChI

InChI=1S/C21H23N3O4S/c1-15-7-5-6-10-17(15)20(27)23-24-21(29)22-18(25)11-12-19(26)28-14-13-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,23,27)(H2,22,24,25,29)