phenethyl 4-[[2-(2-bromanyl-4-tert-butyl-phenoxy)ethanoylamino]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[2-(2-bromanyl-4-tert-butyl-phenoxy)ethanoylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[[2-(2-bromo-4-tert-butyl-phenoxy)acetyl]amino]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[[2-(2-bromo-4-tert-butylphenoxy)-1-oxoethyl]hydrazo]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[[2-(2-bromo-4-tert-butyl-phenoxy)acetyl]amino]thiocarbamoylamino]-4-keto-butyric acid phenethyl ester Formula: C25H30BrN3O5S MolecularWeight: 564.4918

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H30BrN3O5S/c1-25(2,3)18-9-10-20(19(26)15-18)34-16-22(31)28-29-24(35)27-21(30)11-12-23(32)33-14-13-17-7-5-4-6-8-17/h4-10,15H,11-14,16H2,1-3H3,(H,28,31)(H2,27,29,30,35)