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

C18H19F4IN6S — CID 111687683

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

1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111687683) has the molecular formula C18H19F4IN6S and a molecular weight of 554.36 g/mol. Its IUPAC name is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111687683
• Molecular Formula: C18H19F4IN6S
• Molecular Weight: 554.36 g/mol
• Exact Mass: 554.04
• IUPAC Name: 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1nc(C(F)(F)F)cs1)NCc1ccc(-n2ccnc2)c(F)c1.I
• InChI: InChI=1S/C18H18F4N6S.HI/c1-23-17(25-5-4-16-27-15(10-29-16)18(20,21)22)26-9-12-2-3-14(13(19)8-12)28-7-6-24-11-28;/h2-3,6-8,10-11H,4-5,9H2,1H3,(H2,23,25,26);1H
• InChIKey: QADSSJFNXFMNOX-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.36
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111687683) is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C/N=C(\NCCc1nc(C(F)(F)F)cs1)NCc1ccc(-n2ccnc2)c(F)c1.I.

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

The InChIKey is QADSSJFNXFMNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N6S.HI/c1-23-17(25-5-4-16-27-15(10-29-16)18(20,21)22)26-9-12-2-3-14(13(19)8-12)28-7-6-24-11-28;/h2-3,6-8,10-11H,4-5,9H2,1H3,(H2,23,25,26);1H.

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

1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 554.36 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111687683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).