About butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate
butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate (PubChem CID 174317621) has the molecular formula C25H25F4N3O3S
and a molecular weight of 523.55 g/mol. Its IUPAC name is butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate.
Molecular Properties
| Compound Name | butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate |
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| PubChem CID | 174317621 |
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| Molecular Formula | C25H25F4N3O3S |
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| Molecular Weight | 523.55 g/mol |
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| Exact Mass | 523.16 |
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| IUPAC Name | butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate |
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| SMILES | CCCCOC(=O)c1ccc(N(C(=S)N(C)c2ccc(C#N)c(C(F)(F)F)c2)C(C)(C)C=O)cc1F |
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| InChI | InChI=1S/C25H25F4N3O3S/c1-5-6-11-35-22(34)19-10-9-18(13-21(19)26)32(24(2,3)15-33)23(36)31(4)17-8-7-16(14-30)20(12-17)25(27,28)29/h7-10,12-13,15H,5-6,11H2,1-4H3 |
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| InChIKey | YXIUSFDIWOETPQ-UHFFFAOYSA-N |
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| XLogP | 5.88 |
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| TPSA | 73.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.55 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate?
The IUPAC name of butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate (CID 174317621) is butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate.
What is the SMILES notation for butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate?
The canonical SMILES for butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate is CCCCOC(=O)c1ccc(N(C(=S)N(C)c2ccc(C#N)c(C(F)(F)F)c2)C(C)(C)C=O)cc1F.
What is the InChIKey of butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate?
The InChIKey is YXIUSFDIWOETPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O3S/c1-5-6-11-35-22(34)19-10-9-18(13-21(19)26)32(24(2,3)15-33)23(36)31(4)17-8-7-16(14-30)20(12-17)25(27,28)29/h7-10,12-13,15H,5-6,11H2,1-4H3.
What are the key properties of butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate?
butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate has a molecular weight of 523.55 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate is sourced from PubChem (CID 174317621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).