3-phenylpropyl 4-[[(2-iodanylphenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[[(2-iodanylphenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[[(2-iodobenzoyl)amino]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[[(2-iodophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[[(2-iodobenzoyl)amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[(2-iodobenzoyl)amino]thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C21H22IN3O4S MolecularWeight: 539.38655

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCOC(=O)CCC(=O)NC(=S)NNC(=O)C2=CC=CC=C2I

Isomeric SMILES

C1=CC=C(C=C1)CCCOC(=O)CCC(=O)NC(=S)NNC(=O)C2=CC=CC=C2I

InChI

InChI=1S/C21H22IN3O4S/c22-17-11-5-4-10-16(17)20(28)24-25-21(30)23-18(26)12-13-19(27)29-14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11H,6,9,12-14H2,(H,24,28)(H2,23,25,26,30)