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

C28H29N5OS — CID 133156208

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

5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156208) has the molecular formula C28H29N5OS and a molecular weight of 483.64 g/mol. Its IUPAC name is 5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156208
• Molecular Formula: C28H29N5OS
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.21
• IUPAC Name: 5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C28H29N5OS/c1-4-34-23-16-14-22(15-17-23)33-27(26(30-28(33)35)24-8-5-6-18-29-24)25-9-7-19-32(25)21-12-10-20(11-13-21)31(2)3/h5-19,26-27H,4H2,1-3H3,(H,30,35)
• InChIKey: YJJZSJMJOIEPRO-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 45.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	5.51
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133156208) is 5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(N(C)C)cc2)cc1.

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

The InChIKey is YJJZSJMJOIEPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5OS/c1-4-34-23-16-14-22(15-17-23)33-27(26(30-28(33)35)24-8-5-6-18-29-24)25-9-7-19-32(25)21-12-10-20(11-13-21)31(2)3/h5-19,26-27H,4H2,1-3H3,(H,30,35).

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

5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 483.64 g/mol, XLogP of 5.51, 7 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]pyrrol-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).