About [(E)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanylhept-2-en-2-yl] 4-(trifluoromethyl)benzenecarboximidothioate
[(E)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanylhept-2-en-2-yl] 4-(trifluoromethyl)benzenecarboximidothioate (PubChem CID 143118210) has the molecular formula C22H24F3N3OS2
and a molecular weight of 467.58 g/mol. Its IUPAC name is [(E)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanylhept-2-en-2-yl] 4-(trifluoromethyl)benzenecarboximidothioate.
Molecular Properties
| Compound Name | [(E)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanylhept-2-en-2-yl] 4-(trifluoromethyl)benzenecarboximidothioate |
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| PubChem CID | 143118210 |
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| Molecular Formula | C22H24F3N3OS2 |
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| Molecular Weight | 467.58 g/mol |
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| Exact Mass | 467.13 |
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| IUPAC Name | [(E)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanylhept-2-en-2-yl] 4-(trifluoromethyl)benzenecarboximidothioate |
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| SMILES | [H]/N=C(\S/C(=C/CCCC)CSc1ccc(/C(N)=N/O)cc1)c1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C22H24F3N3OS2/c1-2-3-4-5-19(14-30-18-12-8-15(9-13-18)20(26)28-29)31-21(27)16-6-10-17(11-7-16)22(23,24)25/h5-13,27,29H,2-4,14H2,1H3,(H2,26,28)/b19-5+,27-21- |
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| InChIKey | PQEGVXUYEYVNRO-BKFMLDKJSA-N |
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| XLogP | 6.72 |
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| TPSA | 82.46 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 467.58 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanylhept-2-en-2-yl] 4-(trifluoromethyl)benzenecarboximidothioate?
The IUPAC name of [(E)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanylhept-2-en-2-yl] 4-(trifluoromethyl)benzenecarboximidothioate (CID 143118210) is [(E)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanylhept-2-en-2-yl] 4-(trifluoromethyl)benzenecarboximidothioate.
What is the SMILES notation for [(E)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanylhept-2-en-2-yl] 4-(trifluoromethyl)benzenecarboximidothioate?
The canonical SMILES for [(E)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanylhept-2-en-2-yl] 4-(trifluoromethyl)benzenecarboximidothioate is [H]/N=C(\S/C(=C/CCCC)CSc1ccc(/C(N)=N/O)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(E)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanylhept-2-en-2-yl] 4-(trifluoromethyl)benzenecarboximidothioate?
The InChIKey is PQEGVXUYEYVNRO-BKFMLDKJSA-N. The full InChI is InChI=1S/C22H24F3N3OS2/c1-2-3-4-5-19(14-30-18-12-8-15(9-13-18)20(26)28-29)31-21(27)16-6-10-17(11-7-16)22(23,24)25/h5-13,27,29H,2-4,14H2,1H3,(H2,26,28)/b19-5+,27-21-.
What are the key properties of [(E)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanylhept-2-en-2-yl] 4-(trifluoromethyl)benzenecarboximidothioate?
[(E)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanylhept-2-en-2-yl] 4-(trifluoromethyl)benzenecarboximidothioate has a molecular weight of 467.58 g/mol, XLogP of 6.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfanylhept-2-en-2-yl] 4-(trifluoromethyl)benzenecarboximidothioate is sourced from PubChem (CID 143118210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).