5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione

C33H33FN2O2S — CID 143651944

About 5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione

5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione (PubChem CID 143651944) has the molecular formula C33H33FN2O2S and a molecular weight of 540.70 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione
• PubChem CID: 143651944
• Molecular Formula: C33H33FN2O2S
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.22
• IUPAC Name: 5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione
• SMILES: COc1ccc(C2C(CCCCc3ccc(F)cc3)N(C)C(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1
• InChI: InChI=1S/C33H33FN2O2S/c1-35-30(11-7-6-8-23-12-16-26(34)17-13-23)32(29-21-20-28(38-2)22-31(29)37)36(33(35)39)27-18-14-25(15-19-27)24-9-4-3-5-10-24/h3-5,9-10,12-22,30,32,37H,6-8,11H2,1-2H3
• InChIKey: XJJORCCVFVNCLD-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione?

The IUPAC name of 5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione (CID 143651944) is 5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione.

What is the SMILES notation for 5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione?

The canonical SMILES for 5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione is COc1ccc(C2C(CCCCc3ccc(F)cc3)N(C)C(=S)N2c2ccc(-c3ccccc3)cc2)c(O)c1.

What is the InChIKey of 5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione?

The InChIKey is XJJORCCVFVNCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O2S/c1-35-30(11-7-6-8-23-12-16-26(34)17-13-23)32(29-21-20-28(38-2)22-31(29)37)36(33(35)39)27-18-14-25(15-19-27)24-9-4-3-5-10-24/h3-5,9-10,12-22,30,32,37H,6-8,11H2,1-2H3.

What are the key properties of 5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione?

5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione has a molecular weight of 540.70 g/mol, XLogP of 7.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-fluorophenyl)butyl]-4-(2-hydroxy-4-methoxyphenyl)-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione is sourced from PubChem (CID 143651944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).