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

C26H24ClN5S — CID 133182588

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

1-(4-chlorophenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133182588) has the molecular formula C26H24ClN5S and a molecular weight of 474.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133182588
• Molecular Formula: C26H24ClN5S
• Molecular Weight: 474.03 g/mol
• Exact Mass: 473.14
• IUPAC Name: 1-(4-chlorophenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CN(C)c1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H24ClN5S/c1-30(2)19-12-14-20(15-13-19)31-17-5-7-23(31)25-24(22-6-3-4-16-28-22)29-26(33)32(25)21-10-8-18(27)9-11-21/h3-17,24-25H,1-2H3,(H,29,33)
• InChIKey: YFAVOLUYUMVIQU-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.03
LogP ≤ 5	5.77
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(4-chlorophenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133182588) is 1-(4-chlorophenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(4-chlorophenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CN(C)c1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)cc1.

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

The InChIKey is YFAVOLUYUMVIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5S/c1-30(2)19-12-14-20(15-13-19)31-17-5-7-23(31)25-24(22-6-3-4-16-28-22)29-26(33)32(25)21-10-8-18(27)9-11-21/h3-17,24-25H,1-2H3,(H,29,33).

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

1-(4-chlorophenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 474.03 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133182588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).