(4S,5R)-1-(4-fluorophenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

C24H19FN4S — CID 99897450

About (4S,5R)-1-(4-fluorophenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-1-(4-fluorophenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 99897450) has the molecular formula C24H19FN4S and a molecular weight of 414.51 g/mol. Its IUPAC name is (4S,5R)-1-(4-fluorophenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-(4-fluorophenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 99897450
• Molecular Formula: C24H19FN4S
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.13
• IUPAC Name: (4S,5R)-1-(4-fluorophenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1
• InChI: InChI=1S/C24H19FN4S/c25-17-11-13-19(14-12-17)29-23(22(27-24(29)30)20-9-4-5-15-26-20)21-10-6-16-28(21)18-7-2-1-3-8-18/h1-16,22-23H,(H,27,30)/t22-,23+/m1/s1
• InChIKey: CYJSNZBHAMEETA-PKTZIBPZSA-N
• XLogP: 5.19
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	5.19
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 (4S,5R)-1-(4-fluorophenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-(4-fluorophenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 99897450) is (4S,5R)-1-(4-fluorophenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5R)-1-(4-fluorophenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5R)-1-(4-fluorophenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is Fc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1.

What is the InChIKey of (4S,5R)-1-(4-fluorophenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is CYJSNZBHAMEETA-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H19FN4S/c25-17-11-13-19(14-12-17)29-23(22(27-24(29)30)20-9-4-5-15-26-20)21-10-6-16-28(21)18-7-2-1-3-8-18/h1-16,22-23H,(H,27,30)/t22-,23+/m1/s1.

What are the key properties of (4S,5R)-1-(4-fluorophenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5R)-1-(4-fluorophenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 414.51 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-(4-fluorophenyl)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 99897450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).