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

C27H27N5OS — CID 133156470

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

1-[4-(dimethylamino)phenyl]-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156470) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[4-(dimethylamino)phenyl]-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156470
• Molecular Formula: C27H27N5OS
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.19
• IUPAC Name: 1-[4-(dimethylamino)phenyl]-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccccc1-n1cccc1C1C(c2ccccn2)NC(=S)N1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C27H27N5OS/c1-30(2)19-13-15-20(16-14-19)32-26(25(29-27(32)34)21-9-6-7-17-28-21)23-11-8-18-31(23)22-10-4-5-12-24(22)33-3/h4-18,25-26H,1-3H3,(H,29,34)
• InChIKey: YVIJDDDKEWYSGO-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 45.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-(dimethylamino)phenyl]-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133156470) is 1-[4-(dimethylamino)phenyl]-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-[4-(dimethylamino)phenyl]-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccccc1-n1cccc1C1C(c2ccccn2)NC(=S)N1c1ccc(N(C)C)cc1.

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

The InChIKey is YVIJDDDKEWYSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-30(2)19-13-15-20(16-14-19)32-26(25(29-27(32)34)21-9-6-7-17-28-21)23-11-8-18-31(23)22-10-4-5-12-24(22)33-3/h4-18,25-26H,1-3H3,(H,29,34).

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

1-[4-(dimethylamino)phenyl]-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 469.61 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 1-[4-(dimethylamino)phenyl]-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).