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

C20H28FIN4O2S2 — CID 111876716

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

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111876716) has the molecular formula C20H28FIN4O2S2 and a molecular weight of 566.51 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111876716
• Molecular Formula: C20H28FIN4O2S2
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.07
• IUPAC Name: 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(F)c1)NCc1ccc(S(=O)(=O)N2CCCCC2)s1.I
• InChI: InChI=1S/C20H27FN4O2S2.HI/c1-2-22-20(23-14-16-7-6-8-17(21)13-16)24-15-18-9-10-19(28-18)29(26,27)25-11-4-3-5-12-25;/h6-10,13H,2-5,11-12,14-15H2,1H3,(H2,22,23,24);1H
• InChIKey: FMICTUIBFVRDQH-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	3.94
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-fluorophenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111876716) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(F)c1)NCc1ccc(S(=O)(=O)N2CCCCC2)s1.I.

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

The InChIKey is FMICTUIBFVRDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S2.HI/c1-2-22-20(23-14-16-7-6-8-17(21)13-16)24-15-18-9-10-19(28-18)29(26,27)25-11-4-3-5-12-25;/h6-10,13H,2-5,11-12,14-15H2,1H3,(H2,22,23,24);1H.

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

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 566.51 g/mol, XLogP of 3.94, 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-fluorophenyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111876716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).