(4S,5S)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C28H27FN4S — CID 100500187

About (4S,5S)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100500187) has the molecular formula C28H27FN4S and a molecular weight of 470.62 g/mol. Its IUPAC name is (4S,5S)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100500187
• Molecular Formula: C28H27FN4S
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.19
• IUPAC Name: (4S,5S)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)c2C)cc1
• InChI: InChI=1S/C28H27FN4S/c1-17-8-10-21(11-9-17)32-19(3)16-23(20(32)4)27-26(25-7-5-6-14-30-25)31-28(34)33(27)22-12-13-24(29)18(2)15-22/h5-16,26-27H,1-4H3,(H,31,34)/t26-,27+/m1/s1
• InChIKey: YBKJVXNLVXVPLC-SXOMAYOGSA-N
• XLogP: 6.42
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (4S,5S)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100500187) is (4S,5S)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5S)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)c2C)cc1.

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

The InChIKey is YBKJVXNLVXVPLC-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H27FN4S/c1-17-8-10-21(11-9-17)32-19(3)16-23(20(32)4)27-26(25-7-5-6-14-30-25)31-28(34)33(27)22-12-13-24(29)18(2)15-22/h5-16,26-27H,1-4H3,(H,31,34)/t26-,27+/m1/s1.

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

(4S,5S)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 470.62 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100500187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).