1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

C19H27FIN3O2S — CID 111515155

About 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111515155) has the molecular formula C19H27FIN3O2S and a molecular weight of 507.41 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• PubChem CID: 111515155
• Molecular Formula: C19H27FIN3O2S
• Molecular Weight: 507.41 g/mol
• Exact Mass: 507.09
• IUPAC Name: 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccco1)NCCCSc1ccc(F)cc1.I
• InChI: InChI=1S/C19H26FN3O2S.HI/c1-3-21-18(23-14-19(2,24)17-6-4-12-25-17)22-11-5-13-26-16-9-7-15(20)8-10-16;/h4,6-10,12,24H,3,5,11,13-14H2,1-2H3,(H2,21,22,23);1H
• InChIKey: XGCMGFOEIUAVMI-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 69.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.41
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (CID 111515155) is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccco1)NCCCSc1ccc(F)cc1.I.

What is the InChIKey of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The InChIKey is XGCMGFOEIUAVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O2S.HI/c1-3-21-18(23-14-19(2,24)17-6-4-12-25-17)22-11-5-13-26-16-9-7-15(20)8-10-16;/h4,6-10,12,24H,3,5,11,13-14H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 507.41 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111515155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).