About 3-tert-butyl-1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea
3-tert-butyl-1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea (PubChem CID 10275018) has the molecular formula C25H29FN2O2S
and a molecular weight of 440.58 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea.
Molecular Properties
| Compound Name | 3-tert-butyl-1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea |
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| PubChem CID | 10275018 |
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| Molecular Formula | C25H29FN2O2S |
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| Molecular Weight | 440.58 g/mol |
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| Exact Mass | 440.19 |
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| IUPAC Name | 3-tert-butyl-1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea |
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| SMILES | CSc1ccc(/C=C2/C(C)=C(CCN(O)C(=O)NC(C)(C)C)c3cc(F)ccc32)cc1 |
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| InChI | InChI=1S/C25H29FN2O2S/c1-16-20(12-13-28(30)24(29)27-25(2,3)4)23-15-18(26)8-11-21(23)22(16)14-17-6-9-19(31-5)10-7-17/h6-11,14-15,30H,12-13H2,1-5H3,(H,27,29)/b22-14- |
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| InChIKey | CPRCLRHUYVXZMT-HMAPJEAMSA-N |
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| XLogP | 6.46 |
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| TPSA | 52.57 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 | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 440.58 |
| LogP ≤ 5 | 6.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-tert-butyl-1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea?
The IUPAC name of 3-tert-butyl-1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea (CID 10275018) is 3-tert-butyl-1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea.
What is the SMILES notation for 3-tert-butyl-1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea?
The canonical SMILES for 3-tert-butyl-1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea is CSc1ccc(/C=C2/C(C)=C(CCN(O)C(=O)NC(C)(C)C)c3cc(F)ccc32)cc1.
What is the InChIKey of 3-tert-butyl-1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea?
The InChIKey is CPRCLRHUYVXZMT-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H29FN2O2S/c1-16-20(12-13-28(30)24(29)27-25(2,3)4)23-15-18(26)8-11-21(23)22(16)14-17-6-9-19(31-5)10-7-17/h6-11,14-15,30H,12-13H2,1-5H3,(H,27,29)/b22-14-.
What are the key properties of 3-tert-butyl-1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea?
3-tert-butyl-1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea has a molecular weight of 440.58 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea is sourced from PubChem (CID 10275018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).