Molecule ID: 11213569

IUPAC Name: 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;dihydrobromide

Description: The molecule is a hydrobromide salt obtained by reaction of clobenpropit with two equivalents of hydrobromic acid. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has a role as a H4-receptor agonist and a H3-receptor antagonist. It contains a clobenpropit(2+).

SMILES: Br.Br.N=C(NCc1ccc(Cl)cc1)SCCCc1cnc[nH]1

SELFIES: [Br].[Br].[N][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][C][C][C][=C][N][=C][NH1][Ring1][Branch1]

InChI: InChI=1S/C14H17ClN4S.2BrH/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13;;/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19);2*1H

Molecular Properties:
- Polar Surface Area: 92.4 Ų
- LogP: nan