1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C18H21F3IN7S — CID 111689905

About 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111689905) has the molecular formula C18H21F3IN7S and a molecular weight of 551.38 g/mol. Its IUPAC name is 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111689905
• Molecular Formula: C18H21F3IN7S
• Molecular Weight: 551.38 g/mol
• Exact Mass: 551.06
• IUPAC Name: 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C18H20F3N7S.HI/c1-2-23-17(24-6-5-16-27-14(11-29-16)18(19,20)21)26-10-13-3-4-15(25-9-13)28-8-7-22-12-28;/h3-4,7-9,11-12H,2,5-6,10H2,1H3,(H2,23,24,26);1H
• InChIKey: NEKHOOCJJMZTLR-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 80.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.38
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111689905) is 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2)nc1)NCCc1nc(C(F)(F)F)cs1.I.

What is the InChIKey of 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The InChIKey is NEKHOOCJJMZTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7S.HI/c1-2-23-17(24-6-5-16-27-14(11-29-16)18(19,20)21)26-10-13-3-4-15(25-9-13)28-8-7-22-12-28;/h3-4,7-9,11-12H,2,5-6,10H2,1H3,(H2,23,24,26);1H.

What are the key properties of 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 551.38 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111689905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).