About 1-cyclohexa-1,3-dien-1-yl-3-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-(trifluoromethoxy)indol-3-yl]iminothiourea
1-cyclohexa-1,3-dien-1-yl-3-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-(trifluoromethoxy)indol-3-yl]iminothiourea (PubChem CID 156828438) has the molecular formula C23H18F4N4O2S
and a molecular weight of 490.48 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-3-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-(trifluoromethoxy)indol-3-yl]iminothiourea.
Molecular Properties
| Compound Name | 1-cyclohexa-1,3-dien-1-yl-3-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-(trifluoromethoxy)indol-3-yl]iminothiourea |
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| PubChem CID | 156828438 |
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| Molecular Formula | C23H18F4N4O2S |
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| Molecular Weight | 490.48 g/mol |
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| Exact Mass | 490.11 |
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| IUPAC Name | 1-cyclohexa-1,3-dien-1-yl-3-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-(trifluoromethoxy)indol-3-yl]iminothiourea |
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| SMILES | Oc1c(/N=N/C(=S)NC2=CC=CCC2)c2cc(OC(F)(F)F)ccc2n1Cc1ccccc1F |
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| InChI | InChI=1S/C23H18F4N4O2S/c24-18-9-5-4-6-14(18)13-31-19-11-10-16(33-23(25,26)27)12-17(19)20(21(31)32)29-30-22(34)28-15-7-2-1-3-8-15/h1-2,4-7,9-12,32H,3,8,13H2,(H,28,34)/b30-29+ |
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| InChIKey | XUCLRUCRVVMIBI-QVIHXGFCSA-N |
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| XLogP | 6.62 |
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| TPSA | 71.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.48 |
| LogP ≤ 5 | 6.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-3-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-(trifluoromethoxy)indol-3-yl]iminothiourea?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-3-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-(trifluoromethoxy)indol-3-yl]iminothiourea (CID 156828438) is 1-cyclohexa-1,3-dien-1-yl-3-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-(trifluoromethoxy)indol-3-yl]iminothiourea.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-3-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-(trifluoromethoxy)indol-3-yl]iminothiourea?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-3-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-(trifluoromethoxy)indol-3-yl]iminothiourea is Oc1c(/N=N/C(=S)NC2=CC=CCC2)c2cc(OC(F)(F)F)ccc2n1Cc1ccccc1F.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-3-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-(trifluoromethoxy)indol-3-yl]iminothiourea?
The InChIKey is XUCLRUCRVVMIBI-QVIHXGFCSA-N. The full InChI is InChI=1S/C23H18F4N4O2S/c24-18-9-5-4-6-14(18)13-31-19-11-10-16(33-23(25,26)27)12-17(19)20(21(31)32)29-30-22(34)28-15-7-2-1-3-8-15/h1-2,4-7,9-12,32H,3,8,13H2,(H,28,34)/b30-29+.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-3-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-(trifluoromethoxy)indol-3-yl]iminothiourea?
1-cyclohexa-1,3-dien-1-yl-3-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-(trifluoromethoxy)indol-3-yl]iminothiourea has a molecular weight of 490.48 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-3-[1-[(2-fluorophenyl)methyl]-2-hydroxy-5-(trifluoromethoxy)indol-3-yl]iminothiourea is sourced from PubChem (CID 156828438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).