1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C19H22F3IN6S — CID 111689909

About 1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111689909) has the molecular formula C19H22F3IN6S and a molecular weight of 550.39 g/mol. Its IUPAC name is 1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111689909
• Molecular Formula: C19H22F3IN6S
• Molecular Weight: 550.39 g/mol
• Exact Mass: 550.06
• IUPAC Name: 1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C19H21F3N6S.HI/c1-2-23-18(24-9-8-17-28-15(12-29-17)19(20,21)22)26-11-16-25-10-14(27-16)13-6-4-3-5-7-13;/h3-7,10,12H,2,8-9,11H2,1H3,(H,25,27)(H2,23,24,26);1H
• InChIKey: SYIWZJCZDDGZQY-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.39
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111689909) is 1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCCc1nc(C(F)(F)F)cs1.I.

What is the InChIKey of 1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The InChIKey is SYIWZJCZDDGZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6S.HI/c1-2-23-18(24-9-8-17-28-15(12-29-17)19(20,21)22)26-11-16-25-10-14(27-16)13-6-4-3-5-7-13;/h3-7,10,12H,2,8-9,11H2,1H3,(H,25,27)(H2,23,24,26);1H.

What are the key properties of 1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 550.39 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111689909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).