About N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylpropanamide
N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylpropanamide (PubChem CID 143618453) has the molecular formula C18H23F3N2O3S
and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylpropanamide.
Molecular Properties
| Compound Name | N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylpropanamide |
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| PubChem CID | 143618453 |
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| Molecular Formula | C18H23F3N2O3S |
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| Molecular Weight | 404.45 g/mol |
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| Exact Mass | 404.14 |
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| IUPAC Name | N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylpropanamide |
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| SMILES | CC(C)(Sc1cccc(OC(F)(F)F)c1)C(=O)/N=C(N)/C=C(\O)C(C)(C)C |
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| InChI | InChI=1S/C18H23F3N2O3S/c1-16(2,3)13(24)10-14(22)23-15(25)17(4,5)27-12-8-6-7-11(9-12)26-18(19,20)21/h6-10,24H,1-5H3,(H2,22,23,25)/b13-10- |
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| InChIKey | AEMRQFKIDJMKFU-RAXLEYEMSA-N |
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| XLogP | 4.83 |
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| TPSA | 84.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 27 |
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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 | 404.45 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylpropanamide?
The IUPAC name of N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylpropanamide (CID 143618453) is N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylpropanamide.
What is the SMILES notation for N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylpropanamide?
The canonical SMILES for N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylpropanamide is CC(C)(Sc1cccc(OC(F)(F)F)c1)C(=O)/N=C(N)/C=C(\O)C(C)(C)C.
What is the InChIKey of N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylpropanamide?
The InChIKey is AEMRQFKIDJMKFU-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H23F3N2O3S/c1-16(2,3)13(24)10-14(22)23-15(25)17(4,5)27-12-8-6-7-11(9-12)26-18(19,20)21/h6-10,24H,1-5H3,(H2,22,23,25)/b13-10-.
What are the key properties of N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylpropanamide?
N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylpropanamide has a molecular weight of 404.45 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-2-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylpropanamide is sourced from PubChem (CID 143618453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).