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

C28H30N6S — CID 133181775

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

5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione (PubChem CID 133181775) has the molecular formula C28H30N6S and a molecular weight of 482.66 g/mol. Its IUPAC name is 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
• PubChem CID: 133181775
• Molecular Formula: C28H30N6S
• Molecular Weight: 482.66 g/mol
• Exact Mass: 482.23
• IUPAC Name: 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1-c1ccc(N(C)C)cc1
• InChI: InChI=1S/C28H30N6S/c1-19-17-24(20(2)34(19)23-13-11-22(12-14-23)32(3)4)27-26(25-10-6-8-16-30-25)31-28(35)33(27)18-21-9-5-7-15-29-21/h5-17,26-27H,18H2,1-4H3,(H,31,35)
• InChIKey: OHRBYQSJHLBMRC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 49.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	5.12
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione (CID 133181775) is 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione.

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

The canonical SMILES for 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1-c1ccc(N(C)C)cc1.

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

The InChIKey is OHRBYQSJHLBMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6S/c1-19-17-24(20(2)34(19)23-13-11-22(12-14-23)32(3)4)27-26(25-10-6-8-16-30-25)31-28(35)33(27)18-21-9-5-7-15-29-21/h5-17,26-27H,18H2,1-4H3,(H,31,35).

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

5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione has a molecular weight of 482.66 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione is sourced from PubChem (CID 133181775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).