(4R,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

C22H23FN4S — CID 100501707

About (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100501707) has the molecular formula C22H23FN4S and a molecular weight of 394.52 g/mol. Its IUPAC name is (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100501707
• Molecular Formula: C22H23FN4S
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.16
• IUPAC Name: (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)ccc1F
• InChI: InChI=1S/C22H23FN4S/c1-14(2)26-12-6-8-19(26)21-20(18-7-4-5-11-24-18)25-22(28)27(21)16-9-10-17(23)15(3)13-16/h4-14,20-21H,1-3H3,(H,25,28)/t20-,21+/m0/s1
• InChIKey: SBZJOLVXFUDFPA-LEWJYISDSA-N
• XLogP: 5.09
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	5.09
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,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100501707) is (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)ccc1F.

What is the InChIKey of (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is SBZJOLVXFUDFPA-LEWJYISDSA-N. The full InChI is InChI=1S/C22H23FN4S/c1-14(2)26-12-6-8-19(26)21-20(18-7-4-5-11-24-18)25-22(28)27(21)16-9-10-17(23)15(3)13-16/h4-14,20-21H,1-3H3,(H,25,28)/t20-,21+/m0/s1.

What are the key properties of (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 394.52 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-1-(4-fluoro-3-methylphenyl)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100501707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).