Molecule ID: 2790

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

Description: The molecule is an imidothiocarbamic ester that consists of isothiourea bearing S-3-(imidazol-4-yl)propyl and N-4-chlorobenzyl substituents. 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 H3-receptor antagonist and a H4-receptor agonist. It is a member of imidazoles, an imidothiocarbamic ester and an organochlorine compound. It is a conjugate base of a clobenpropit(2+).

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

SELFIES: [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/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)

Molecular Properties:
- Polar Surface Area: 92.4 Ų
- LogP: 3.0