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

C28H29N5OS — CID 133183229

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

5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183229) has the molecular formula C28H29N5OS and a molecular weight of 483.64 g/mol. Its IUPAC name is 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183229
• Molecular Formula: C28H29N5OS
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.21
• IUPAC Name: 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1-c1ccc(N(C)C)cc1
• InChI: InChI=1S/C28H29N5OS/c1-18-17-22(19(2)32(18)21-14-12-20(13-15-21)31(3)4)27-26(23-9-7-8-16-29-23)30-28(35)33(27)24-10-5-6-11-25(24)34/h5-17,26-27,34H,1-4H3,(H,30,35)
• InChIKey: NYGBKXWNLFGVDM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 56.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
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]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133183229) is 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1-c1ccc(N(C)C)cc1.

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

The InChIKey is NYGBKXWNLFGVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5OS/c1-18-17-22(19(2)32(18)21-14-12-20(13-15-21)31(3)4)27-26(23-9-7-8-16-29-23)30-28(35)33(27)24-10-5-6-11-25(24)34/h5-17,26-27,34H,1-4H3,(H,30,35).

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

5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 483.64 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 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]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).