5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

C25H23ClN6S — CID 133156560

About 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156560) has the molecular formula C25H23ClN6S and a molecular weight of 475.02 g/mol. Its IUPAC name is 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156560
• Molecular Formula: C25H23ClN6S
• Molecular Weight: 475.02 g/mol
• Exact Mass: 474.14
• IUPAC Name: 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CN(C)c1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Cl)cn2)cc1
• InChI: InChI=1S/C25H23ClN6S/c1-30(2)18-9-11-19(12-10-18)32-24(23(29-25(32)33)20-6-3-4-14-27-20)21-7-5-15-31(21)22-13-8-17(26)16-28-22/h3-16,23-24H,1-2H3,(H,29,33)
• InChIKey: FRUUMHPTEQCJAH-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 49.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.02
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133156560) is 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is CN(C)c1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Cl)cn2)cc1.

What is the InChIKey of 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is FRUUMHPTEQCJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6S/c1-30(2)18-9-11-19(12-10-18)32-24(23(29-25(32)33)20-6-3-4-14-27-20)21-7-5-15-31(21)22-13-8-17(26)16-28-22/h3-16,23-24H,1-2H3,(H,29,33).

What are the key properties of 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 475.02 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).