1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide

C17H24FIN4O2S2 — CID 111853283

About 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide

1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111853283) has the molecular formula C17H24FIN4O2S2 and a molecular weight of 526.44 g/mol. Its IUPAC name is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111853283
• Molecular Formula: C17H24FIN4O2S2
• Molecular Weight: 526.44 g/mol
• Exact Mass: 526.04
• IUPAC Name: 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(F)c(C)c1)NCc1ccc(S(=O)(=O)N(C)C)s1.I
• InChI: InChI=1S/C17H23FN4O2S2.HI/c1-12-9-13(5-7-15(12)18)10-20-17(19-2)21-11-14-6-8-16(25-14)26(23,24)22(3)4;/h5-9H,10-11H2,1-4H3,(H2,19,20,21);1H
• InChIKey: QPCPNUOVGOVXJG-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.44
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111853283) is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(F)c(C)c1)NCc1ccc(S(=O)(=O)N(C)C)s1.I.

What is the InChIKey of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is QPCPNUOVGOVXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2S2.HI/c1-12-9-13(5-7-15(12)18)10-20-17(19-2)21-11-14-6-8-16(25-14)26(23,24)22(3)4;/h5-9H,10-11H2,1-4H3,(H2,19,20,21);1H.

What are the key properties of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?

1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 526.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111853283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).