5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

C28H28ClN5S — CID 133156503

About 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156503) has the molecular formula C28H28ClN5S and a molecular weight of 502.09 g/mol. Its IUPAC name is 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156503
• Molecular Formula: C28H28ClN5S
• Molecular Weight: 502.09 g/mol
• Exact Mass: 501.18
• IUPAC Name: 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-c1ccccc1Cl
• InChI: InChI=1S/C28H28ClN5S/c1-18-17-22(19(2)33(18)25-11-6-5-9-23(25)29)27-26(24-10-7-8-16-30-24)31-28(35)34(27)21-14-12-20(13-15-21)32(3)4/h5-17,26-27H,1-4H3,(H,31,35)
• InChIKey: ZDFQSPJNFNOIJG-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.09
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133156503) is 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-c1ccccc1Cl.

What is the InChIKey of 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is ZDFQSPJNFNOIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5S/c1-18-17-22(19(2)33(18)25-11-6-5-9-23(25)29)27-26(24-10-7-8-16-30-24)31-28(35)34(27)21-14-12-20(13-15-21)32(3)4/h5-17,26-27H,1-4H3,(H,31,35).

What are the key properties of 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 502.09 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-[4-(dimethylamino)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).