methyl 3-[[2-(2-bromanyl-4-ethyl-phenoxy)ethanoylamino]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[[2-(2-bromanyl-4-ethyl-phenoxy)ethanoylamino]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[[2-(2-bromo-4-ethyl-phenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate CAS Name: 3-[[[[[2-(2-bromo-4-ethylphenoxy)-1-oxoethyl]hydrazo]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate Traditional Name: 3-[[[2-(2-bromo-4-ethyl-phenoxy)acetyl]amino]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C20H20BrN3O5S MolecularWeight: 494.3589

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=C(C=C1)OCC(=O)NNC(=S)NC(=O)C2=CC(=CC=C2)C(=O)OC)Br

Isomeric SMILES

CCC1=CC(=C(C=C1)OCC(=O)NNC(=S)NC(=O)C2=CC(=CC=C2)C(=O)OC)Br

InChI

InChI=1S/C20H20BrN3O5S/c1-3-12-7-8-16(15(21)9-12)29-11-17(25)23-24-20(30)22-18(26)13-5-4-6-14(10-13)19(27)28-2/h4-10H,3,11H2,1-2H3,(H,23,25)(H2,22,24,26,30)