1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

C18H26FIN4O2S2 — CID 111625097

About 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111625097) has the molecular formula C18H26FIN4O2S2 and a molecular weight of 540.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111625097
• Molecular Formula: C18H26FIN4O2S2
• Molecular Weight: 540.47 g/mol
• Exact Mass: 540.05
• IUPAC Name: 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCC(C)(C)c1cccc(F)c1.I
• InChI: InChI=1S/C18H25FN4O2S2.HI/c1-4-21-17(22-11-15-8-9-16(26-15)27(20,24)25)23-12-18(2,3)13-6-5-7-14(19)10-13;/h5-10H,4,11-12H2,1-3H3,(H2,20,24,25)(H2,21,22,23);1H
• InChIKey: STJGFYIJRSCEOM-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 96.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.47
LogP ≤ 5	3.19
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-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111625097) is 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCC(C)(C)c1cccc(F)c1.I.

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

The InChIKey is STJGFYIJRSCEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2S2.HI/c1-4-21-17(22-11-15-8-9-16(26-15)27(20,24)25)23-12-18(2,3)13-6-5-7-14(19)10-13;/h5-10H,4,11-12H2,1-3H3,(H2,20,24,25)(H2,21,22,23);1H.

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

1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 540.47 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111625097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).