5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione

C23H22ClFN4S — CID 133241878

About 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133241878) has the molecular formula C23H22ClFN4S and a molecular weight of 440.98 g/mol. Its IUPAC name is 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133241878
• Molecular Formula: C23H22ClFN4S
• Molecular Weight: 440.98 g/mol
• Exact Mass: 440.12
• IUPAC Name: 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Fc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2C2CCCC2)cc1Cl
• InChI: InChI=1S/C23H22ClFN4S/c24-17-14-16(10-11-18(17)25)28-13-5-9-20(28)22-21(19-8-3-4-12-26-19)27-23(30)29(22)15-6-1-2-7-15/h3-5,8-15,21-22H,1-2,6-7H2,(H,27,30)
• InChIKey: KPEJAPZSBBGKCJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.98
LogP ≤ 5	5.58
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 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione (CID 133241878) is 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione is Fc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2C2CCCC2)cc1Cl.

What is the InChIKey of 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is KPEJAPZSBBGKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4S/c24-17-14-16(10-11-18(17)25)28-13-5-9-20(28)22-21(19-8-3-4-12-26-19)27-23(30)29(22)15-6-1-2-7-15/h3-5,8-15,21-22H,1-2,6-7H2,(H,27,30).

What are the key properties of 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 440.98 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133241878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).