5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione

C26H25ClN4OS — CID 133180936

About 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133180936) has the molecular formula C26H25ClN4OS and a molecular weight of 477.03 g/mol. Its IUPAC name is 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133180936
• Molecular Formula: C26H25ClN4OS
• Molecular Weight: 477.03 g/mol
• Exact Mass: 476.14
• IUPAC Name: 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(Cl)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2Cc2ccco2)c1C
• InChI: InChI=1S/C26H25ClN4OS/c1-16-9-10-19(27)14-23(16)31-17(2)13-21(18(31)3)25-24(22-8-4-5-11-28-22)29-26(33)30(25)15-20-7-6-12-32-20/h4-14,24-25H,15H2,1-3H3,(H,29,33)
• InChIKey: RIFSVRUHTXZYKE-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 46.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.03
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133180936) is 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(Cl)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2Cc2ccco2)c1C.

What is the InChIKey of 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is RIFSVRUHTXZYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4OS/c1-16-9-10-19(27)14-23(16)31-17(2)13-21(18(31)3)25-24(22-8-4-5-11-28-22)29-26(33)30(25)15-20-7-6-12-32-20/h4-14,24-25H,15H2,1-3H3,(H,29,33).

What are the key properties of 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 477.03 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(furan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133180936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).