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

C26H23BrN4S — CID 100507884

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

(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100507884) has the molecular formula C26H23BrN4S and a molecular weight of 503.47 g/mol. Its IUPAC name is (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100507884
• Molecular Formula: C26H23BrN4S
• Molecular Weight: 503.47 g/mol
• Exact Mass: 502.08
• IUPAC Name: (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)ccc1Br
• InChI: InChI=1S/C26H23BrN4S/c1-17-8-3-4-10-22(17)30-15-7-11-23(30)25-24(21-9-5-6-14-28-21)29-26(32)31(25)19-12-13-20(27)18(2)16-19/h3-16,24-25H,1-2H3,(H,29,32)/t24-,25-/m0/s1
• InChIKey: XNEMOWXYSGTZIX-DQEYMECFSA-N
• XLogP: 6.43
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100507884) is (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)ccc1Br.

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

The InChIKey is XNEMOWXYSGTZIX-DQEYMECFSA-N. The full InChI is InChI=1S/C26H23BrN4S/c1-17-8-3-4-10-22(17)30-15-7-11-23(30)25-24(21-9-5-6-14-28-21)29-26(32)31(25)19-12-13-20(27)18(2)16-19/h3-16,24-25H,1-2H3,(H,29,32)/t24-,25-/m0/s1.

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

(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 503.47 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100507884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).