About 4-[4-(4-fluorophenyl)-4-hydroxybutyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylimidazolidine-2-thione
4-[4-(4-fluorophenyl)-4-hydroxybutyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylimidazolidine-2-thione (PubChem CID 11857468) has the molecular formula C31H29FN2O3S
and a molecular weight of 528.65 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-4-hydroxybutyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylimidazolidine-2-thione.
Molecular Properties
| Compound Name | 4-[4-(4-fluorophenyl)-4-hydroxybutyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylimidazolidine-2-thione |
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| PubChem CID | 11857468 |
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| Molecular Formula | C31H29FN2O3S |
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| Molecular Weight | 528.65 g/mol |
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| Exact Mass | 528.19 |
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| IUPAC Name | 4-[4-(4-fluorophenyl)-4-hydroxybutyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylimidazolidine-2-thione |
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| SMILES | Oc1cccc(-c2ccc(C3C(CCCC(O)c4ccc(F)cc4)NC(=S)N3c3ccccc3)c(O)c2)c1 |
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| InChI | InChI=1S/C31H29FN2O3S/c32-23-15-12-20(13-16-23)28(36)11-5-10-27-30(34(31(38)33-27)24-7-2-1-3-8-24)26-17-14-22(19-29(26)37)21-6-4-9-25(35)18-21/h1-4,6-9,12-19,27-28,30,35-37H,5,10-11H2,(H,33,38) |
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| InChIKey | ZPZWUMNQRGVXNI-UHFFFAOYSA-N |
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| XLogP | 6.61 |
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| TPSA | 75.96 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.65 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 4 |
| 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 4-[4-(4-fluorophenyl)-4-hydroxybutyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylimidazolidine-2-thione?
The IUPAC name of 4-[4-(4-fluorophenyl)-4-hydroxybutyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylimidazolidine-2-thione (CID 11857468) is 4-[4-(4-fluorophenyl)-4-hydroxybutyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylimidazolidine-2-thione.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-4-hydroxybutyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylimidazolidine-2-thione?
The canonical SMILES for 4-[4-(4-fluorophenyl)-4-hydroxybutyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylimidazolidine-2-thione is Oc1cccc(-c2ccc(C3C(CCCC(O)c4ccc(F)cc4)NC(=S)N3c3ccccc3)c(O)c2)c1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-4-hydroxybutyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylimidazolidine-2-thione?
The InChIKey is ZPZWUMNQRGVXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O3S/c32-23-15-12-20(13-16-23)28(36)11-5-10-27-30(34(31(38)33-27)24-7-2-1-3-8-24)26-17-14-22(19-29(26)37)21-6-4-9-25(35)18-21/h1-4,6-9,12-19,27-28,30,35-37H,5,10-11H2,(H,33,38).
What are the key properties of 4-[4-(4-fluorophenyl)-4-hydroxybutyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylimidazolidine-2-thione?
4-[4-(4-fluorophenyl)-4-hydroxybutyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylimidazolidine-2-thione has a molecular weight of 528.65 g/mol, XLogP of 6.61, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-4-hydroxybutyl]-5-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylimidazolidine-2-thione is sourced from PubChem (CID 11857468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).