(4S,5R)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C31H34FN5S — CID 100500935

About (4S,5R)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100500935) has the molecular formula C31H34FN5S and a molecular weight of 527.71 g/mol. Its IUPAC name is (4S,5R)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100500935
• Molecular Formula: C31H34FN5S
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.25
• IUPAC Name: (4S,5R)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCN(CC)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)c2C)cc1
• InChI: InChI=1S/C31H34FN5S/c1-6-35(7-2)23-11-13-24(14-12-23)36-21(4)19-26(22(36)5)30-29(28-10-8-9-17-33-28)34-31(38)37(30)25-15-16-27(32)20(3)18-25/h8-19,29-30H,6-7H2,1-5H3,(H,34,38)/t29-,30-/m1/s1
• InChIKey: NHNXOWFAQCYHEJ-LOYHVIPDSA-N
• XLogP: 6.96
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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,5R)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100500935) is (4S,5R)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCN(CC)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(F)c(C)c3)c2C)cc1.

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

The InChIKey is NHNXOWFAQCYHEJ-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H34FN5S/c1-6-35(7-2)23-11-13-24(14-12-23)36-21(4)19-26(22(36)5)30-29(28-10-8-9-17-33-28)34-31(38)37(30)25-15-16-27(32)20(3)18-25/h8-19,29-30H,6-7H2,1-5H3,(H,34,38)/t29-,30-/m1/s1.

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

(4S,5R)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 527.71 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100500935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).