1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C₁₄H₂₃FIN₃O₂S — CID 111824631

About 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111824631) has the molecular formula C₁₄H₂₃FIN₃O₂S and a molecular weight of 443.33 g/mol. Its IUPAC name is 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111824631
• Molecular Formula: C₁₄H₂₃FIN₃O₂S
• Molecular Weight: 443.33 g/mol
• Exact Mass: 443.05
• IUPAC Name: 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN(CC)/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O.I
• InChI: InChI=1S/C14H22FN3O2S.HI/c1-4-18(5-2)14(16)17-9-12-8-13(15)7-6-11(12)10-21(3,19)20;/h6-8H,4-5,9-10H2,1-3H3,(H2,16,17);1H
• InChIKey: DBZYAOHKTYPXJO-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 75.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.33
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111824631) is 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O.I.

What is the InChIKey of 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is DBZYAOHKTYPXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S.HI/c1-4-18(5-2)14(16)17-9-12-8-13(15)7-6-11(12)10-21(3,19)20;/h6-8H,4-5,9-10H2,1-3H3,(H2,16,17);1H.

What are the key properties of 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?

1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111824631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111824631 — identifiers, structure, computed properties (public domain)

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