About 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-methyl-3-phenylimidazolidine-2-thione
5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-methyl-3-phenylimidazolidine-2-thione (PubChem CID 11857469) has the molecular formula C32H31FN2O3S
and a molecular weight of 542.68 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-methyl-3-phenylimidazolidine-2-thione.
Molecular Properties
| Compound Name | 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-methyl-3-phenylimidazolidine-2-thione |
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| PubChem CID | 11857469 |
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| Molecular Formula | C32H31FN2O3S |
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| Molecular Weight | 542.68 g/mol |
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| Exact Mass | 542.20 |
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| IUPAC Name | 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-methyl-3-phenylimidazolidine-2-thione |
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| SMILES | CN1C(=S)N(c2ccccc2)C(c2ccc(-c3cccc(O)c3)cc2O)C1CCCC(O)c1ccc(F)cc1 |
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| InChI | InChI=1S/C32H31FN2O3S/c1-34-28(11-6-12-29(37)21-13-16-24(33)17-14-21)31(35(32(34)39)25-8-3-2-4-9-25)27-18-15-23(20-30(27)38)22-7-5-10-26(36)19-22/h2-5,7-10,13-20,28-29,31,36-38H,6,11-12H2,1H3 |
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| InChIKey | ULSAYNBCBSJTKH-UHFFFAOYSA-N |
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| XLogP | 6.95 |
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| TPSA | 67.17 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.68 |
| LogP ≤ 5 | 6.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-methyl-3-phenylimidazolidine-2-thione?
The IUPAC name of 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-methyl-3-phenylimidazolidine-2-thione (CID 11857469) is 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-methyl-3-phenylimidazolidine-2-thione.
What is the SMILES notation for 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-methyl-3-phenylimidazolidine-2-thione?
The canonical SMILES for 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-methyl-3-phenylimidazolidine-2-thione is CN1C(=S)N(c2ccccc2)C(c2ccc(-c3cccc(O)c3)cc2O)C1CCCC(O)c1ccc(F)cc1.
What is the InChIKey of 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-methyl-3-phenylimidazolidine-2-thione?
The InChIKey is ULSAYNBCBSJTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O3S/c1-34-28(11-6-12-29(37)21-13-16-24(33)17-14-21)31(35(32(34)39)25-8-3-2-4-9-25)27-18-15-23(20-30(27)38)22-7-5-10-26(36)19-22/h2-5,7-10,13-20,28-29,31,36-38H,6,11-12H2,1H3.
What are the key properties of 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-methyl-3-phenylimidazolidine-2-thione?
5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-methyl-3-phenylimidazolidine-2-thione has a molecular weight of 542.68 g/mol, XLogP of 6.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-methyl-3-phenylimidazolidine-2-thione is sourced from PubChem (CID 11857469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).