About 2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (PubChem CID 88561231) has the molecular formula C24H27ClN4O2S
and a molecular weight of 471.03 g/mol. Its IUPAC name is 2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile |
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| PubChem CID | 88561231 |
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| Molecular Formula | C24H27ClN4O2S |
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| Molecular Weight | 471.03 g/mol |
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| Exact Mass | 470.15 |
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| IUPAC Name | 2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile |
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| SMILES | CN(C)Cc1ccc(OCCCN2C(=S)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)cc1 |
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| InChI | InChI=1S/C24H27ClN4O2S/c1-24(2)22(30)29(19-9-8-18(15-26)21(25)14-19)23(32)28(24)12-5-13-31-20-10-6-17(7-11-20)16-27(3)4/h6-11,14H,5,12-13,16H2,1-4H3 |
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| InChIKey | RDAVTEPWGAVLQO-UHFFFAOYSA-N |
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| XLogP | 4.45 |
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| TPSA | 59.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 471.03 |
| LogP ≤ 5 | 4.45 |
| 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 2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (CID 88561231) is 2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is CN(C)Cc1ccc(OCCCN2C(=S)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)cc1.
What is the InChIKey of 2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The InChIKey is RDAVTEPWGAVLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-24(2)22(30)29(19-9-8-18(15-26)21(25)14-19)23(32)28(24)12-5-13-31-20-10-6-17(7-11-20)16-27(3)4/h6-11,14H,5,12-13,16H2,1-4H3.
What are the key properties of 2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile has a molecular weight of 471.03 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 88561231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).