About 1-[(E)-1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea
1-[(E)-1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea (PubChem CID 88965726) has the molecular formula C30H33N5OS
and a molecular weight of 511.70 g/mol. Its IUPAC name is 1-[(E)-1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea.
Molecular Properties
| Compound Name | 1-[(E)-1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea |
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| PubChem CID | 88965726 |
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| Molecular Formula | C30H33N5OS |
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| Molecular Weight | 511.70 g/mol |
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| Exact Mass | 511.24 |
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| IUPAC Name | 1-[(E)-1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea |
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| SMILES | C/C(=N\NC(=S)Nc1ccc(C)cc1)c1nn(Cc2ccccc2)c(-c2ccc(C(C)(C)C)cc2)c1O |
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| InChI | InChI=1S/C30H33N5OS/c1-20-11-17-25(18-12-20)31-29(37)33-32-21(2)26-28(36)27(23-13-15-24(16-14-23)30(3,4)5)35(34-26)19-22-9-7-6-8-10-22/h6-18,36H,19H2,1-5H3,(H2,31,33,37)/b32-21+ |
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| InChIKey | SDSKSXAFXVSOHV-RUMWWMSVSA-N |
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| XLogP | 6.62 |
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| TPSA | 74.47 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.70 |
| LogP ≤ 5 | 6.62 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea (CID 88965726) is 1-[(E)-1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea is C/C(=N\NC(=S)Nc1ccc(C)cc1)c1nn(Cc2ccccc2)c(-c2ccc(C(C)(C)C)cc2)c1O.
What is the InChIKey of 1-[(E)-1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea?
The InChIKey is SDSKSXAFXVSOHV-RUMWWMSVSA-N. The full InChI is InChI=1S/C30H33N5OS/c1-20-11-17-25(18-12-20)31-29(37)33-32-21(2)26-28(36)27(23-13-15-24(16-14-23)30(3,4)5)35(34-26)19-22-9-7-6-8-10-22/h6-18,36H,19H2,1-5H3,(H2,31,33,37)/b32-21+.
What are the key properties of 1-[(E)-1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea?
1-[(E)-1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea has a molecular weight of 511.70 g/mol, XLogP of 6.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[1-benzyl-5-(4-tert-butylphenyl)-4-hydroxypyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 88965726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).