phenethyl 4-[[(3-methylphenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[(3-methylphenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[(3-methylbenzoyl)amino]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[[(3-methylphenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[(3-methylbenzoyl)amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[(m-toluoylamino)thiocarbamoylamino]butyric acid phenethyl ester Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)NNC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)NNC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2

InChI

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