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

C25H29N5OS — CID 133223630

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

5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133223630) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133223630
• Molecular Formula: C25H29N5OS
• Molecular Weight: 447.61 g/mol
• Exact Mass: 447.21
• IUPAC Name: 5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CN(C)c1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2CC2CCCO2)cc1
• InChI: InChI=1S/C25H29N5OS/c1-28(2)18-10-12-19(13-11-18)29-15-5-9-22(29)24-23(21-8-3-4-14-26-21)27-25(32)30(24)17-20-7-6-16-31-20/h3-5,8-15,20,23-24H,6-7,16-17H2,1-2H3,(H,27,32)
• InChIKey: LCPYRXQNNPBABF-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 45.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.61
LogP ≤ 5	4.09
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-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133223630) is 5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione is CN(C)c1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2CC2CCCO2)cc1.

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

The InChIKey is LCPYRXQNNPBABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-28(2)18-10-12-19(13-11-18)29-15-5-9-22(29)24-23(21-8-3-4-14-26-21)27-25(32)30(24)17-20-7-6-16-31-20/h3-5,8-15,20,23-24H,6-7,16-17H2,1-2H3,(H,27,32).

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

5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 447.61 g/mol, XLogP of 4.09, 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]pyrrol-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133223630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).