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

C21H29N5OS — CID 133223398

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

1-[2-(dimethylamino)ethyl]-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133223398) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133223398
• Molecular Formula: C21H29N5OS
• Molecular Weight: 399.56 g/mol
• Exact Mass: 399.21
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CN(C)CCN1C(=S)NC(c2ccccn2)C1c1cccn1CC1CCCO1
• InChI: InChI=1S/C21H29N5OS/c1-24(2)12-13-26-20(19(23-21(26)28)17-8-3-4-10-22-17)18-9-5-11-25(18)15-16-7-6-14-27-16/h3-5,8-11,16,19-20H,6-7,12-15H2,1-2H3,(H,23,28)
• InChIKey: OMIFSMXLCBXSCY-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 45.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.56
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-(dimethylamino)ethyl]-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133223398) is 1-[2-(dimethylamino)ethyl]-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CN(C)CCN1C(=S)NC(c2ccccn2)C1c1cccn1CC1CCCO1.

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

The InChIKey is OMIFSMXLCBXSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-24(2)12-13-26-20(19(23-21(26)28)17-8-3-4-10-22-17)18-9-5-11-25(18)15-16-7-6-14-27-16/h3-5,8-11,16,19-20H,6-7,12-15H2,1-2H3,(H,23,28).

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

1-[2-(dimethylamino)ethyl]-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 399.56 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133223398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).