2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C₁₈H₂₁F₃IN₃O₂S — CID 111420374

About 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111420374) has the molecular formula C₁₈H₂₁F₃IN₃O₂S and a molecular weight of 527.35 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111420374
• Molecular Formula: C₁₈H₂₁F₃IN₃O₂S
• Molecular Weight: 527.35 g/mol
• Exact Mass: 527.04
• IUPAC Name: 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1ccc(S(C)(=O)=O)cc1.I
• InChI: InChI=1S/C18H20F3N3O2S.HI/c1-22-17(23-11-13-3-7-15(8-4-13)18(19,20)21)24-12-14-5-9-16(10-6-14)27(2,25)26;/h3-10H,11-12H2,1-2H3,(H2,22,23,24);1H
• InChIKey: FSRWYDRKIBBDOS-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.35
LogP ≤ 5	3.59
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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111420374) is 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1ccc(S(C)(=O)=O)cc1.I.

What is the InChIKey of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is FSRWYDRKIBBDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S.HI/c1-22-17(23-11-13-3-7-15(8-4-13)18(19,20)21)24-12-14-5-9-16(10-6-14)27(2,25)26;/h3-10H,11-12H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 527.35 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111420374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111420374 — identifiers, structure, computed properties (public domain)

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