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

C19H24F3IN6S — CID 111689727

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

2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111689727) has the molecular formula C19H24F3IN6S and a molecular weight of 552.41 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111689727
• Molecular Formula: C19H24F3IN6S
• Molecular Weight: 552.41 g/mol
• Exact Mass: 552.08
• IUPAC Name: 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nc2ccccc2[nH]1)NCCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C19H23F3N6S.HI/c1-2-23-18(25-11-9-17-28-15(12-29-17)19(20,21)22)24-10-5-8-16-26-13-6-3-4-7-14(13)27-16;/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,26,27)(H2,23,24,25);1H
• InChIKey: ULVCFWUVUDWDDG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.41
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111689727) is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nc2ccccc2[nH]1)NCCc1nc(C(F)(F)F)cs1.I.

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

The InChIKey is ULVCFWUVUDWDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6S.HI/c1-2-23-18(25-11-9-17-28-15(12-29-17)19(20,21)22)24-10-5-8-16-26-13-6-3-4-7-14(13)27-16;/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,26,27)(H2,23,24,25);1H.

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

2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 552.41 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111689727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).