1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

C16H22FIN4O2S2 — CID 111846498

About 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111846498) has the molecular formula C16H22FIN4O2S2 and a molecular weight of 512.41 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111846498
• Molecular Formula: C16H22FIN4O2S2
• Molecular Weight: 512.41 g/mol
• Exact Mass: 512.02
• IUPAC Name: 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccc(S(N)(=O)=O)s1.I
• InChI: InChI=1S/C16H21FN4O2S2.HI/c1-3-19-16(20-9-12-5-4-11(2)14(17)8-12)21-10-13-6-7-15(24-13)25(18,22)23;/h4-8H,3,9-10H2,1-2H3,(H2,18,22,23)(H2,19,20,21);1H
• InChIKey: UNIJEKCISMWJMA-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 96.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
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-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111846498) is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccc(S(N)(=O)=O)s1.I.

What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is UNIJEKCISMWJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2S2.HI/c1-3-19-16(20-9-12-5-4-11(2)14(17)8-12)21-10-13-6-7-15(24-13)25(18,22)23;/h4-8H,3,9-10H2,1-2H3,(H2,18,22,23)(H2,19,20,21);1H.

What are the key properties of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 512.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111846498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).