About [(2E)-5-[(3Z)-4-(dimethylamino)-3-methanimidoylbuta-1,3-dien-2-yl]-2-[(E)-3-fluoro-2-methylpent-2-enylidene]-3-methylidenepyrrol-1-yl] thiohypoiodite
[(2E)-5-[(3Z)-4-(dimethylamino)-3-methanimidoylbuta-1,3-dien-2-yl]-2-[(E)-3-fluoro-2-methylpent-2-enylidene]-3-methylidenepyrrol-1-yl] thiohypoiodite (PubChem CID 146578841) has the molecular formula C18H23FIN3S
and a molecular weight of 459.37 g/mol. Its IUPAC name is [(2E)-5-[(3Z)-4-(dimethylamino)-3-methanimidoylbuta-1,3-dien-2-yl]-2-[(E)-3-fluoro-2-methylpent-2-enylidene]-3-methylidenepyrrol-1-yl] thiohypoiodite.
Molecular Properties
| Compound Name | [(2E)-5-[(3Z)-4-(dimethylamino)-3-methanimidoylbuta-1,3-dien-2-yl]-2-[(E)-3-fluoro-2-methylpent-2-enylidene]-3-methylidenepyrrol-1-yl] thiohypoiodite |
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| PubChem CID | 146578841 |
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| Molecular Formula | C18H23FIN3S |
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| Molecular Weight | 459.37 g/mol |
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| Exact Mass | 459.06 |
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| IUPAC Name | [(2E)-5-[(3Z)-4-(dimethylamino)-3-methanimidoylbuta-1,3-dien-2-yl]-2-[(E)-3-fluoro-2-methylpent-2-enylidene]-3-methylidenepyrrol-1-yl] thiohypoiodite |
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| SMILES | [H]/N=C/C(=C\N(C)C)C(=C)c1cc(=C)/c(=C\C(C)=C(\F)CC)n1SI |
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| InChI | InChI=1S/C18H23FIN3S/c1-7-16(19)12(2)8-17-13(3)9-18(23(17)24-20)14(4)15(10-21)11-22(5)6/h8-11,21H,3-4,7H2,1-2,5-6H3/b15-11+,16-12+,17-8+,21-10+ |
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| InChIKey | CJLYSHDEXDTWIF-ZNCBPKRESA-N |
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| XLogP | 4.29 |
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| TPSA | 32.02 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 24 |
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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 | 459.37 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2E)-5-[(3Z)-4-(dimethylamino)-3-methanimidoylbuta-1,3-dien-2-yl]-2-[(E)-3-fluoro-2-methylpent-2-enylidene]-3-methylidenepyrrol-1-yl] thiohypoiodite?
The IUPAC name of [(2E)-5-[(3Z)-4-(dimethylamino)-3-methanimidoylbuta-1,3-dien-2-yl]-2-[(E)-3-fluoro-2-methylpent-2-enylidene]-3-methylidenepyrrol-1-yl] thiohypoiodite (CID 146578841) is [(2E)-5-[(3Z)-4-(dimethylamino)-3-methanimidoylbuta-1,3-dien-2-yl]-2-[(E)-3-fluoro-2-methylpent-2-enylidene]-3-methylidenepyrrol-1-yl] thiohypoiodite.
What is the SMILES notation for [(2E)-5-[(3Z)-4-(dimethylamino)-3-methanimidoylbuta-1,3-dien-2-yl]-2-[(E)-3-fluoro-2-methylpent-2-enylidene]-3-methylidenepyrrol-1-yl] thiohypoiodite?
The canonical SMILES for [(2E)-5-[(3Z)-4-(dimethylamino)-3-methanimidoylbuta-1,3-dien-2-yl]-2-[(E)-3-fluoro-2-methylpent-2-enylidene]-3-methylidenepyrrol-1-yl] thiohypoiodite is [H]/N=C/C(=C\N(C)C)C(=C)c1cc(=C)/c(=C\C(C)=C(\F)CC)n1SI.
What is the InChIKey of [(2E)-5-[(3Z)-4-(dimethylamino)-3-methanimidoylbuta-1,3-dien-2-yl]-2-[(E)-3-fluoro-2-methylpent-2-enylidene]-3-methylidenepyrrol-1-yl] thiohypoiodite?
The InChIKey is CJLYSHDEXDTWIF-ZNCBPKRESA-N. The full InChI is InChI=1S/C18H23FIN3S/c1-7-16(19)12(2)8-17-13(3)9-18(23(17)24-20)14(4)15(10-21)11-22(5)6/h8-11,21H,3-4,7H2,1-2,5-6H3/b15-11+,16-12+,17-8+,21-10+.
What are the key properties of [(2E)-5-[(3Z)-4-(dimethylamino)-3-methanimidoylbuta-1,3-dien-2-yl]-2-[(E)-3-fluoro-2-methylpent-2-enylidene]-3-methylidenepyrrol-1-yl] thiohypoiodite?
[(2E)-5-[(3Z)-4-(dimethylamino)-3-methanimidoylbuta-1,3-dien-2-yl]-2-[(E)-3-fluoro-2-methylpent-2-enylidene]-3-methylidenepyrrol-1-yl] thiohypoiodite has a molecular weight of 459.37 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-5-[(3Z)-4-(dimethylamino)-3-methanimidoylbuta-1,3-dien-2-yl]-2-[(E)-3-fluoro-2-methylpent-2-enylidene]-3-methylidenepyrrol-1-yl] thiohypoiodite is sourced from PubChem (CID 146578841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).