5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione

C21H19BrFN3OS — CID 133221824

About 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione

5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133221824) has the molecular formula C21H19BrFN3OS and a molecular weight of 460.37 g/mol. Its IUPAC name is 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133221824
• Molecular Formula: C21H19BrFN3OS
• Molecular Weight: 460.37 g/mol
• Exact Mass: 459.04
• IUPAC Name: 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC(C)N1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(F)cc2Br)o1
• InChI: InChI=1S/C21H19BrFN3OS/c1-12(2)26-20(19(25-21(26)28)16-5-3-4-10-24-16)18-9-8-17(27-18)14-7-6-13(23)11-15(14)22/h3-12,19-20H,1-2H3,(H,25,28)
• InChIKey: GAVTVUCSNPZFRR-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 41.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.37
LogP ≤ 5	5.62
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-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione (CID 133221824) is 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione is CC(C)N1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(F)cc2Br)o1.

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

The InChIKey is GAVTVUCSNPZFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3OS/c1-12(2)26-20(19(25-21(26)28)16-5-3-4-10-24-16)18-9-8-17(27-18)14-7-6-13(23)11-15(14)22/h3-12,19-20H,1-2H3,(H,25,28).

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

5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 460.37 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133221824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).