1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

C22H39FIN5S — CID 111311579

About 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111311579) has the molecular formula C22H39FIN5S and a molecular weight of 551.56 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111311579
• Molecular Formula: C22H39FIN5S
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.20
• IUPAC Name: 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCCSc1ccc(F)cc1.I
• InChI: InChI=1S/C22H38FN5S.HI/c1-5-24-22(25-11-6-16-29-20-9-7-19(23)8-10-20)26-17-21(18(2)3)28-14-12-27(4)13-15-28;/h7-10,18,21H,5-6,11-17H2,1-4H3,(H2,24,25,26);1H
• InChIKey: PRTYIJNMKKGBRC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
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-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111311579) is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCCSc1ccc(F)cc1.I.

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

The InChIKey is PRTYIJNMKKGBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38FN5S.HI/c1-5-24-22(25-11-6-16-29-20-9-7-19(23)8-10-20)26-17-21(18(2)3)28-14-12-27(4)13-15-28;/h7-10,18,21H,5-6,11-17H2,1-4H3,(H2,24,25,26);1H.

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

1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 551.56 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 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-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111311579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).