2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine

C₁₄H₂₀FN₃O₂S — CID 111824690

About 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine

2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine (PubChem CID 111824690) has the molecular formula C₁₄H₂₀FN₃O₂S and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine.

Molecular Properties

• Compound Name: 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
• PubChem CID: 111824690
• Molecular Formula: C₁₄H₂₀FN₃O₂S
• Molecular Weight: 313.40 g/mol
• Exact Mass: 313.13
• IUPAC Name: 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
• SMILES: C=C(C)CN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O
• InChI: InChI=1S/C14H20FN3O2S/c1-10(2)7-17-14(16)18-8-12-6-13(15)5-4-11(12)9-21(3,19)20/h4-6H,1,7-9H2,2-3H3,(H3,16,17,18)
• InChIKey: SDHZVCSZILTAHZ-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 84.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.40
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine?

The IUPAC name of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine (CID 111824690) is 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine.

What is the SMILES notation for 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine?

The canonical SMILES for 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O.

What is the InChIKey of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine?

The InChIKey is SDHZVCSZILTAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2S/c1-10(2)7-17-14(16)18-8-12-6-13(15)5-4-11(12)9-21(3,19)20/h4-6H,1,7-9H2,2-3H3,(H3,16,17,18).

What are the key properties of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine?

2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine has a molecular weight of 313.40 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111824690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111824690 — identifiers, structure, computed properties (public domain)

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