About 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea
1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 59693269) has the molecular formula C20H19F3N6O3S2
and a molecular weight of 512.50 g/mol. Its IUPAC name is 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea.
Molecular Properties
| Compound Name | 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea |
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| PubChem CID | 59693269 |
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| Molecular Formula | C20H19F3N6O3S2 |
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| Molecular Weight | 512.50 g/mol |
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| Exact Mass | 512.09 |
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| IUPAC Name | 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea |
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| SMILES | C/C(=N\NC(=S)NC1=CC=C(C=C1)S(=O)(=O)N)/C2=NN(C(=C2O)C3=CC=C(C=C3)C(F)(F)F)C |
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| InChI | InChI=1S/C20H19F3N6O3S2/c1-11(26-27-19(33)25-14-7-9-15(10-8-14)34(24,31)32)16-18(30)17(29(2)28-16)12-3-5-13(6-4-12)20(21,22)23/h3-10,30H,1-2H3,(H2,24,31,32)(H2,25,27,33)/b26-11+ |
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| InChIKey | ZZDIAOFZJBCEGJ-KBKYJPHKSA-N |
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| XLogP | 2.80 |
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| TPSA | 175.00 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | 851 |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.50 |
| LogP ≤ 5 | 2.80 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea (CID 59693269) is 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea is C/C(=N\NC(=S)NC1=CC=C(C=C1)S(=O)(=O)N)/C2=NN(C(=C2O)C3=CC=C(C=C3)C(F)(F)F)C.
What is the InChIKey of 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is ZZDIAOFZJBCEGJ-KBKYJPHKSA-N. The full InChI is InChI=1S/C20H19F3N6O3S2/c1-11(26-27-19(33)25-14-7-9-15(10-8-14)34(24,31)32)16-18(30)17(29(2)28-16)12-3-5-13(6-4-12)20(21,22)23/h3-10,30H,1-2H3,(H2,24,31,32)(H2,25,27,33)/b26-11+.
What are the key properties of 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea?
1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 512.50 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 59693269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).