1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C18H22F3IN6S — CID 111616323

About 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111616323) has the molecular formula C18H22F3IN6S and a molecular weight of 538.38 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111616323
• Molecular Formula: C18H22F3IN6S
• Molecular Weight: 538.38 g/mol
• Exact Mass: 538.06
• IUPAC Name: 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCn1cnc2ccccc21.I
• InChI: InChI=1S/C18H21F3N6S.HI/c1-2-22-17(24-10-16-26-15(11-28-16)18(19,20)21)23-8-5-9-27-12-25-13-6-3-4-7-14(13)27;/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H2,22,23,24);1H
• InChIKey: BSROYHBLMFFADD-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.38
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111616323) is 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCn1cnc2ccccc21.I.

What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The InChIKey is BSROYHBLMFFADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6S.HI/c1-2-22-17(24-10-16-26-15(11-28-16)18(19,20)21)23-8-5-9-27-12-25-13-6-3-4-7-14(13)27;/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 538.38 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111616323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).