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

C18H22N4OS — CID 133221376

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

1-methyl-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133221376) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-methyl-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-methyl-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133221376
• Molecular Formula: C18H22N4OS
• Molecular Weight: 342.47 g/mol
• Exact Mass: 342.15
• IUPAC Name: 1-methyl-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CN1C(=S)NC(c2ccccn2)C1c1cccn1CC1CCCO1
• InChI: InChI=1S/C18H22N4OS/c1-21-17(16(20-18(21)24)14-7-2-3-9-19-14)15-8-4-10-22(15)12-13-6-5-11-23-13/h2-4,7-10,13,16-17H,5-6,11-12H2,1H3,(H,20,24)
• InChIKey: GKHKJHQPDCSZNQ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.47
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-methyl-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133221376) is 1-methyl-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-methyl-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CN1C(=S)NC(c2ccccn2)C1c1cccn1CC1CCCO1.

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

The InChIKey is GKHKJHQPDCSZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-21-17(16(20-18(21)24)14-7-2-3-9-19-14)15-8-4-10-22(15)12-13-6-5-11-23-13/h2-4,7-10,13,16-17H,5-6,11-12H2,1H3,(H,20,24).

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

1-methyl-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 342.47 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133221376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).