5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C29H31N5OS — CID 133244036

About 5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133244036) has the molecular formula C29H31N5OS and a molecular weight of 497.67 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133244036
• Molecular Formula: C29H31N5OS
• Molecular Weight: 497.67 g/mol
• Exact Mass: 497.22
• IUPAC Name: 5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccnc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(OC(C)C)cc3)c2C)c1
• InChI: InChI=1S/C29H31N5OS/c1-18(2)35-23-11-9-22(10-12-23)34-28(27(32-29(34)36)25-8-6-7-14-30-25)24-17-20(4)33(21(24)5)26-16-19(3)13-15-31-26/h6-18,27-28H,1-5H3,(H,32,36)
• InChIKey: DMWRAPSQYDDEQU-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.67
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133244036) is 5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccnc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(OC(C)C)cc3)c2C)c1.

What is the InChIKey of 5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is DMWRAPSQYDDEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5OS/c1-18(2)35-23-11-9-22(10-12-23)34-28(27(32-29(34)36)25-8-6-7-14-30-25)24-17-20(4)33(21(24)5)26-16-19(3)13-15-31-26/h6-18,27-28H,1-5H3,(H,32,36).

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

5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 497.67 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133244036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).