About 4-[4,4-dimethyl-5-oxo-3-(3-quinolin-6-yloxypropyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
4-[4,4-dimethyl-5-oxo-3-(3-quinolin-6-yloxypropyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118182355) has the molecular formula C25H21F3N4O2S
and a molecular weight of 498.53 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-3-(3-quinolin-6-yloxypropyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
Molecular Properties
| Compound Name | 4-[4,4-dimethyl-5-oxo-3-(3-quinolin-6-yloxypropyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile |
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| PubChem CID | 118182355 |
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| Molecular Formula | C25H21F3N4O2S |
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| Molecular Weight | 498.53 g/mol |
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| Exact Mass | 498.13 |
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| IUPAC Name | 4-[4,4-dimethyl-5-oxo-3-(3-quinolin-6-yloxypropyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile |
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| SMILES | CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCOc1ccc2ncccc2c1 |
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| InChI | InChI=1S/C25H21F3N4O2S/c1-24(2)22(33)32(18-7-6-17(15-29)20(14-18)25(26,27)28)23(35)31(24)11-4-12-34-19-8-9-21-16(13-19)5-3-10-30-21/h3,5-10,13-14H,4,11-12H2,1-2H3 |
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| InChIKey | DDIXEGVMNNMCHX-UHFFFAOYSA-N |
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| XLogP | 5.31 |
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| TPSA | 69.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.53 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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-dimethyl-5-oxo-3-(3-quinolin-6-yloxypropyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-5-oxo-3-(3-quinolin-6-yloxypropyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 118182355) is 4-[4,4-dimethyl-5-oxo-3-(3-quinolin-6-yloxypropyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-3-(3-quinolin-6-yloxypropyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-5-oxo-3-(3-quinolin-6-yloxypropyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCOc1ccc2ncccc2c1.
What is the InChIKey of 4-[4,4-dimethyl-5-oxo-3-(3-quinolin-6-yloxypropyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DDIXEGVMNNMCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2S/c1-24(2)22(33)32(18-7-6-17(15-29)20(14-18)25(26,27)28)23(35)31(24)11-4-12-34-19-8-9-21-16(13-19)5-3-10-30-21/h3,5-10,13-14H,4,11-12H2,1-2H3.
What are the key properties of 4-[4,4-dimethyl-5-oxo-3-(3-quinolin-6-yloxypropyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-5-oxo-3-(3-quinolin-6-yloxypropyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 498.53 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-5-oxo-3-(3-quinolin-6-yloxypropyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118182355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).