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

C28H29N5S — CID 133156493

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

1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156493) has the molecular formula C28H29N5S and a molecular weight of 467.64 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156493
• Molecular Formula: C28H29N5S
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.21
• IUPAC Name: 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-c1ccccc1
• InChI: InChI=1S/C28H29N5S/c1-19-18-24(20(2)32(19)22-10-6-5-7-11-22)27-26(25-12-8-9-17-29-25)30-28(34)33(27)23-15-13-21(14-16-23)31(3)4/h5-18,26-27H,1-4H3,(H,30,34)
• InChIKey: GLGLCACEYYLEFP-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	5.73
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 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133156493) is 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1-c1ccccc1.

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

The InChIKey is GLGLCACEYYLEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5S/c1-19-18-24(20(2)32(19)22-10-6-5-7-11-22)27-26(25-12-8-9-17-29-25)30-28(34)33(27)23-15-13-21(14-16-23)31(3)4/h5-18,26-27H,1-4H3,(H,30,34).

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

1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 467.64 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).