1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C20H25FIN5S — CID 111704421

About 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111704421) has the molecular formula C20H25FIN5S and a molecular weight of 513.42 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111704421
• Molecular Formula: C20H25FIN5S
• Molecular Weight: 513.42 g/mol
• Exact Mass: 513.09
• IUPAC Name: 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCC(C)c1ccsc1.I
• InChI: InChI=1S/C20H24FN5S.HI/c1-3-23-20(24-11-15(2)17-6-9-27-13-17)25-12-16-4-5-19(18(21)10-16)26-8-7-22-14-26;/h4-10,13-15H,3,11-12H2,1-2H3,(H2,23,24,25);1H
• InChIKey: XSZHJNVRCYLHMZ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	4.55
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-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111704421) is 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCC(C)c1ccsc1.I.

What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The InChIKey is XSZHJNVRCYLHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5S.HI/c1-3-23-20(24-11-15(2)17-6-9-27-13-17)25-12-16-4-5-19(18(21)10-16)26-8-7-22-14-26;/h4-10,13-15H,3,11-12H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?

1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111704421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).