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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C19H17N5O4S2/c25-17(26)14-4-2-13(3-5-14)12-22-19(29)23-15-6-8-16(9-7-15)30(27,28)24-18-20-10-1-11-21-18/h1-11H,12H2,(H,25,26)(H,20,21,24)(H2,22,23,29)