1-benzyl-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C25H21FN4S — CID 133181119

About 1-benzyl-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-benzyl-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133181119) has the molecular formula C25H21FN4S and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-benzyl-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-benzyl-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133181119
• Molecular Formula: C25H21FN4S
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.15
• IUPAC Name: 1-benzyl-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Fc1ccccc1-n1cccc1C1C(c2ccccn2)NC(=S)N1Cc1ccccc1
• InChI: InChI=1S/C25H21FN4S/c26-19-11-4-5-13-21(19)29-16-8-14-22(29)24-23(20-12-6-7-15-27-20)28-25(31)30(24)17-18-9-2-1-3-10-18/h1-16,23-24H,17H2,(H,28,31)
• InChIKey: SGIJWFQLIICUMN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-benzyl-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133181119) is 1-benzyl-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-benzyl-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-benzyl-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Fc1ccccc1-n1cccc1C1C(c2ccccn2)NC(=S)N1Cc1ccccc1.

What is the InChIKey of 1-benzyl-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is SGIJWFQLIICUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4S/c26-19-11-4-5-13-21(19)29-16-8-14-22(29)24-23(20-12-6-7-15-27-20)28-25(31)30(24)17-18-9-2-1-3-10-18/h1-16,23-24H,17H2,(H,28,31).

What are the key properties of 1-benzyl-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-benzyl-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 428.54 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133181119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).