3-phenylpropyl 4-[[(3-bromanyl-4-methyl-phenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[[(3-bromanyl-4-methyl-phenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[[(3-bromo-4-methyl-benzoyl)amino]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[[(3-bromo-4-methylphenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[[(3-bromo-4-methylbenzoyl)amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[(3-bromo-4-methyl-benzoyl)amino]thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C22H24BrN3O4S MolecularWeight: 506.41266

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H24BrN3O4S/c1-15-9-10-17(14-18(15)23)21(29)25-26-22(31)24-19(27)11-12-20(28)30-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H,25,29)(H2,24,26,27,31)