About 1-butyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea
1-butyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea (PubChem CID 20815232) has the molecular formula C25H28ClF3N4O2S
and a molecular weight of 541.04 g/mol. Its IUPAC name is 1-butyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea.
Molecular Properties
| Compound Name | 1-butyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea |
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| PubChem CID | 20815232 |
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| Molecular Formula | C25H28ClF3N4O2S |
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| Molecular Weight | 541.04 g/mol |
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| Exact Mass | 540.16 |
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| IUPAC Name | 1-butyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea |
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| SMILES | CCCCNC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C25H28ClF3N4O2S/c1-2-3-13-30-23(34)31-14-4-15-33-22(19-7-11-21(12-8-19)35-25(27,28)29)17-36-24(33)32-16-18-5-9-20(26)10-6-18/h5-12,17H,2-4,13-16H2,1H3,(H2,30,31,34)/b32-24- |
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| InChIKey | BDJQSHFFRYQNQX-TZHWMEPESA-N |
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| XLogP | 6.36 |
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| TPSA | 67.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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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 | 541.04 |
| LogP ≤ 5 | 6.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-butyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea?
The IUPAC name of 1-butyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea (CID 20815232) is 1-butyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea.
What is the SMILES notation for 1-butyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea?
The canonical SMILES for 1-butyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea is CCCCNC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1.
What is the InChIKey of 1-butyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea?
The InChIKey is BDJQSHFFRYQNQX-TZHWMEPESA-N. The full InChI is InChI=1S/C25H28ClF3N4O2S/c1-2-3-13-30-23(34)31-14-4-15-33-22(19-7-11-21(12-8-19)35-25(27,28)29)17-36-24(33)32-16-18-5-9-20(26)10-6-18/h5-12,17H,2-4,13-16H2,1H3,(H2,30,31,34)/b32-24-.
What are the key properties of 1-butyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea?
1-butyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea has a molecular weight of 541.04 g/mol, XLogP of 6.36, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]urea is sourced from PubChem (CID 20815232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).