1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine

C20H24FN5S — CID 111311278

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine

1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine (PubChem CID 111311278) has the molecular formula C20H24FN5S and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine
• PubChem CID: 111311278
• Molecular Formula: C20H24FN5S
• Molecular Weight: 385.51 g/mol
• Exact Mass: 385.17
• IUPAC Name: 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine
• SMILES: C/N=C(\NCCCSc1ccc(F)cc1)NCCc1cn2ccccc2n1
• InChI: InChI=1S/C20H24FN5S/c1-22-20(23-11-4-14-27-18-8-6-16(21)7-9-18)24-12-10-17-15-26-13-3-2-5-19(26)25-17/h2-3,5-9,13,15H,4,10-12,14H2,1H3,(H2,22,23,24)
• InChIKey: XKRJVHNALBFKJK-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 53.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.51
LogP ≤ 5	3.36
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine?

The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine (CID 111311278) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine.

What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine?

The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine is C/N=C(\NCCCSc1ccc(F)cc1)NCCc1cn2ccccc2n1.

What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine?

The InChIKey is XKRJVHNALBFKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5S/c1-22-20(23-11-4-14-27-18-8-6-16(21)7-9-18)24-12-10-17-15-26-13-3-2-5-19(26)25-17/h2-3,5-9,13,15H,4,10-12,14H2,1H3,(H2,22,23,24).

What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine?

1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine has a molecular weight of 385.51 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine is sourced from PubChem (CID 111311278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).