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

C17H23FIN5O2S — CID 111142810

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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111142810) has the molecular formula C17H23FIN5O2S and a molecular weight of 507.37 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111142810
• Molecular Formula: C17H23FIN5O2S
• Molecular Weight: 507.37 g/mol
• Exact Mass: 507.06
• IUPAC Name: 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C17H22FN5O2S.HI/c1-2-20-17(22-14-5-8-26(24,25)11-14)21-10-13-3-4-16(15(18)9-13)23-7-6-19-12-23;/h3-4,6-7,9,12,14H,2,5,8,10-11H2,1H3,(H2,20,21,22);1H
• InChIKey: JQJRJWZYEQAHMJ-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 88.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.37
LogP ≤ 5	1.87
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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111142810) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NC1CCS(=O)(=O)C1.I.

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

The InChIKey is JQJRJWZYEQAHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2S.HI/c1-2-20-17(22-14-5-8-26(24,25)11-14)21-10-13-3-4-16(15(18)9-13)23-7-6-19-12-23;/h3-4,6-7,9,12,14H,2,5,8,10-11H2,1H3,(H2,20,21,22);1H.

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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 507.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111142810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).