1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C28H29N5O2S — CID 133178157

About 1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133178157) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133178157
• Molecular Formula: C28H29N5O2S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.20
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(Cc3ccncc3)c2C)c(OC)c1
• InChI: InChI=1S/C28H29N5O2S/c1-18-15-22(19(2)32(18)17-20-10-13-29-14-11-20)27-26(23-7-5-6-12-30-23)31-28(36)33(27)24-9-8-21(34-3)16-25(24)35-4/h5-16,26-27H,17H2,1-4H3,(H,31,36)
• InChIKey: HJPMRTHYTQQJLC-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 64.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133178157) is 1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(Cc3ccncc3)c2C)c(OC)c1.

What is the InChIKey of 1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is HJPMRTHYTQQJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-18-15-22(19(2)32(18)17-20-10-13-29-14-11-20)27-26(23-7-5-6-12-30-23)31-28(36)33(27)24-9-8-21(34-3)16-25(24)35-4/h5-16,26-27H,17H2,1-4H3,(H,31,36).

What are the key properties of 1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 499.64 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133178157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).