methyl 4-[(3-bromanyl-4-hexoxy-phenyl)carbonylcarbamothioylamino]benzoate

Systemtic Name: methyl 4-[(3-bromanyl-4-hexoxy-phenyl)carbonylcarbamothioylamino]benzoate Openeye Name: methyl 4-[(3-bromo-4-hexoxy-benzoyl)carbamothioylamino]benzoate CAS Name: 4-[[[[(3-bromo-4-hexoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]benzoate Traditional Name: 4-[(3-bromo-4-hexoxy-benzoyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C22H25BrN2O4S MolecularWeight: 493.4139

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)C(=O)OC)Br

Isomeric SMILES

CCCCCCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)C(=O)OC)Br

InChI

InChI=1S/C22H25BrN2O4S/c1-3-4-5-6-13-29-19-12-9-16(14-18(19)23)20(26)25-22(30)24-17-10-7-15(8-11-17)21(27)28-2/h7-12,14H,3-6,13H2,1-2H3,(H2,24,25,26,30)