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

Systemtic Name: 3-phenylpropyl 4-[[(3-methylphenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[[(3-methylbenzoyl)amino]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[[(3-methylphenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[[(3-methylbenzoyl)amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[(m-toluoylamino)thiocarbamoylamino]butyric acid 3-phenylpropyl ester Formula: C22H25N3O4S MolecularWeight: 427.5166

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)NNC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)NNC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2

InChI

InChI=1S/C22H25N3O4S/c1-16-7-5-11-18(15-16)21(28)24-25-22(30)23-19(26)12-13-20(27)29-14-6-10-17-8-3-2-4-9-17/h2-5,7-9,11,15H,6,10,12-14H2,1H3,(H,24,28)(H2,23,25,26,30)