4-methyl-3-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]benzoic acid

Systemtic Name: 4-methyl-3-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]benzoic acid Openeye Name: 4-methyl-3-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]benzoic acid CAS Name: 4-methyl-3-[[[4-(2-pyrimidinylsulfamoyl)anilino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-methyl-3-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]benzoic acid Traditional Name: 4-methyl-3-[[4-(2-pyrimidylsulfamoyl)phenyl]thiocarbamoylamino]benzoic acid Formula: C19H17N5O4S2 MolecularWeight: 443.49938

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=N3

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=N3

InChI

InChI=1S/C19H17N5O4S2/c1-12-3-4-13(17(25)26)11-16(12)23-19(29)22-14-5-7-15(8-6-14)30(27,28)24-18-20-9-2-10-21-18/h2-11H,1H3,(H,25,26)(H,20,21,24)(H2,22,23,29)