About 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-phenylthiourea
3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-phenylthiourea (PubChem CID 10141050) has the molecular formula C25H28F3N5S
and a molecular weight of 487.60 g/mol. Its IUPAC name is 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-phenylthiourea.
Molecular Properties
| Compound Name | 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-phenylthiourea |
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| PubChem CID | 10141050 |
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| Molecular Formula | C25H28F3N5S |
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| Molecular Weight | 487.60 g/mol |
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| Exact Mass | 487.20 |
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| IUPAC Name | 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-phenylthiourea |
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| SMILES | CNC(=S)N(c1ccccc1)C1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2C)CC1 |
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| InChI | InChI=1S/C25H28F3N5S/c1-17-22(31-23(30-17)18-8-10-19(11-9-18)25(26,27)28)16-32-14-12-21(13-15-32)33(24(34)29-2)20-6-4-3-5-7-20/h3-11,21H,12-16H2,1-2H3,(H,29,34)(H,30,31) |
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| InChIKey | YUPIVIHDMLLLEQ-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 47.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.60 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-phenylthiourea?
The IUPAC name of 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-phenylthiourea (CID 10141050) is 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-phenylthiourea.
What is the SMILES notation for 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-phenylthiourea?
The canonical SMILES for 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-phenylthiourea is CNC(=S)N(c1ccccc1)C1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2C)CC1.
What is the InChIKey of 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-phenylthiourea?
The InChIKey is YUPIVIHDMLLLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5S/c1-17-22(31-23(30-17)18-8-10-19(11-9-18)25(26,27)28)16-32-14-12-21(13-15-32)33(24(34)29-2)20-6-4-3-5-7-20/h3-11,21H,12-16H2,1-2H3,(H,29,34)(H,30,31).
What are the key properties of 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-phenylthiourea?
3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-phenylthiourea has a molecular weight of 487.60 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1-phenylthiourea is sourced from PubChem (CID 10141050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).