About 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-cyclohexylurea
1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-cyclohexylurea (PubChem CID 20815217) has the molecular formula C27H30ClF3N4O2S
and a molecular weight of 567.08 g/mol. Its IUPAC name is 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-cyclohexylurea.
Molecular Properties
| Compound Name | 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-cyclohexylurea |
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| PubChem CID | 20815217 |
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| Molecular Formula | C27H30ClF3N4O2S |
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| Molecular Weight | 567.08 g/mol |
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| Exact Mass | 566.17 |
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| IUPAC Name | 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-cyclohexylurea |
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| SMILES | O=C(NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1)NC1CCCCC1 |
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| InChI | InChI=1S/C27H30ClF3N4O2S/c28-21-11-7-19(8-12-21)17-33-26-35(16-4-15-32-25(36)34-22-5-2-1-3-6-22)24(18-38-26)20-9-13-23(14-10-20)37-27(29,30)31/h7-14,18,22H,1-6,15-17H2,(H2,32,34,36)/b33-26- |
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| InChIKey | PUTNVKCKRPNXND-MKFPQRGTSA-N |
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| XLogP | 6.89 |
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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 | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.08 |
| LogP ≤ 5 | 6.89 |
| 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-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-cyclohexylurea?
The IUPAC name of 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-cyclohexylurea (CID 20815217) is 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-cyclohexylurea?
The canonical SMILES for 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-cyclohexylurea is O=C(NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1)NC1CCCCC1.
What is the InChIKey of 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-cyclohexylurea?
The InChIKey is PUTNVKCKRPNXND-MKFPQRGTSA-N. The full InChI is InChI=1S/C27H30ClF3N4O2S/c28-21-11-7-19(8-12-21)17-33-26-35(16-4-15-32-25(36)34-22-5-2-1-3-6-22)24(18-38-26)20-9-13-23(14-10-20)37-27(29,30)31/h7-14,18,22H,1-6,15-17H2,(H2,32,34,36)/b33-26-.
What are the key properties of 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-cyclohexylurea?
1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-cyclohexylurea has a molecular weight of 567.08 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-cyclohexylurea is sourced from PubChem (CID 20815217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).