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

Systemtic Name: phenethyl 4-[[(3-bromanyl-4-methyl-phenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 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 phenethyl ester IUPAC Name: phenethyl 4-[[(3-bromo-4-methylbenzoyl)amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[(3-bromo-4-methyl-benzoyl)amino]thiocarbamoylamino]-4-keto-butyric acid phenethyl ester Formula: C21H22BrN3O4S MolecularWeight: 492.38608

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22BrN3O4S/c1-14-7-8-16(13-17(14)22)20(28)24-25-21(30)23-18(26)9-10-19(27)29-12-11-15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,24,28)(H2,23,25,26,30)