5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C30H30FN5OS — CID 133156670

About 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156670) has the molecular formula C30H30FN5OS and a molecular weight of 527.67 g/mol. Its IUPAC name is 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156670
• Molecular Formula: C30H30FN5OS
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.22
• IUPAC Name: 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccccc1F
• InChI: InChI=1S/C30H30FN5OS/c1-20-19-24(21(2)35(20)27-9-4-3-7-25(27)31)29-28(26-8-5-6-14-32-26)33-30(38)36(29)23-12-10-22(11-13-23)34-15-17-37-18-16-34/h3-14,19,28-29H,15-18H2,1-2H3,(H,33,38)
• InChIKey: VSRYPKJFSZRWGZ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 45.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133156670) is 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccccc1F.

What is the InChIKey of 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is VSRYPKJFSZRWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5OS/c1-20-19-24(21(2)35(20)27-9-4-3-7-25(27)31)29-28(26-8-5-6-14-32-26)33-30(38)36(29)23-12-10-22(11-13-23)34-15-17-37-18-16-34/h3-14,19,28-29H,15-18H2,1-2H3,(H,33,38).

What are the key properties of 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 527.67 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-morpholin-4-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).