(4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C25H20BrFN4S — CID 100508071

About (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100508071) has the molecular formula C25H20BrFN4S and a molecular weight of 507.43 g/mol. Its IUPAC name is (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100508071
• Molecular Formula: C25H20BrFN4S
• Molecular Weight: 507.43 g/mol
• Exact Mass: 506.06
• IUPAC Name: (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)ccc1Br
• InChI: InChI=1S/C25H20BrFN4S/c1-16-14-19(10-11-20(16)26)31-24(23(29-25(31)32)21-8-2-3-12-28-21)22-9-5-13-30(22)18-7-4-6-17(27)15-18/h2-15,23-24H,1H3,(H,29,32)/t23-,24+/m1/s1
• InChIKey: PEPOPJNKIDVLAZ-RPWUZVMVSA-N
• XLogP: 6.26
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.43
LogP ≤ 5	6.26
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 (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100508071) is (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(F)c2)ccc1Br.

What is the InChIKey of (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is PEPOPJNKIDVLAZ-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H20BrFN4S/c1-16-14-19(10-11-20(16)26)31-24(23(29-25(31)32)21-8-2-3-12-28-21)22-9-5-13-30(22)18-7-4-6-17(27)15-18/h2-15,23-24H,1H3,(H,29,32)/t23-,24+/m1/s1.

What are the key properties of (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 507.43 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100508071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).