(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C26H23BrN4OS — CID 100508224

About (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100508224) has the molecular formula C26H23BrN4OS and a molecular weight of 519.47 g/mol. Its IUPAC name is (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100508224
• Molecular Formula: C26H23BrN4OS
• Molecular Weight: 519.47 g/mol
• Exact Mass: 518.08
• IUPAC Name: (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c1
• InChI: InChI=1S/C26H23BrN4OS/c1-17-15-19(11-12-21(17)27)31-25(24(29-26(31)33)22-9-3-4-13-28-22)23-10-6-14-30(23)18-7-5-8-20(16-18)32-2/h3-16,24-25H,1-2H3,(H,29,33)/t24-,25-/m0/s1
• InChIKey: QWHKRUHYTDNNCO-DQEYMECFSA-N
• XLogP: 6.13
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	6.13
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 (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100508224) is (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)c(C)c2)c1.

What is the InChIKey of (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is QWHKRUHYTDNNCO-DQEYMECFSA-N. The full InChI is InChI=1S/C26H23BrN4OS/c1-17-15-19(11-12-21(17)27)31-25(24(29-26(31)33)22-9-3-4-13-28-22)23-10-6-14-30(23)18-7-5-8-20(16-18)32-2/h3-16,24-25H,1-2H3,(H,29,33)/t24-,25-/m0/s1.

What are the key properties of (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 519.47 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100508224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).