About 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one
3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one (PubChem CID 59296543) has the molecular formula C22H18F3N3OS
and a molecular weight of 429.47 g/mol. Its IUPAC name is 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one.
Molecular Properties
| Compound Name | 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one |
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| PubChem CID | 59296543 |
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| Molecular Formula | C22H18F3N3OS |
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| Molecular Weight | 429.47 g/mol |
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| Exact Mass | 429.11 |
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| IUPAC Name | 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one |
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| SMILES | [C-]#[N+]c1ccc(N2C(=O)C3(CCCC3)N(c3ccc(C)cc3)C2=S)cc1C(F)(F)F |
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| InChI | InChI=1S/C22H18F3N3OS/c1-14-5-7-15(8-6-14)28-20(30)27(19(29)21(28)11-3-4-12-21)16-9-10-18(26-2)17(13-16)22(23,24)25/h5-10,13H,3-4,11-12H2,1H3 |
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| InChIKey | URHBUNBGEQPYFK-UHFFFAOYSA-N |
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| XLogP | 6.02 |
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| TPSA | 27.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 429.47 |
| LogP ≤ 5 | 6.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one?
The IUPAC name of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one (CID 59296543) is 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one.
What is the SMILES notation for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one?
The canonical SMILES for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one is [C-]#[N+]c1ccc(N2C(=O)C3(CCCC3)N(c3ccc(C)cc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one?
The InChIKey is URHBUNBGEQPYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3OS/c1-14-5-7-15(8-6-14)28-20(30)27(19(29)21(28)11-3-4-12-21)16-9-10-18(26-2)17(13-16)22(23,24)25/h5-10,13H,3-4,11-12H2,1H3.
What are the key properties of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one?
3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one has a molecular weight of 429.47 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-4-one is sourced from PubChem (CID 59296543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).