About tert-butyl 4-[2-chloro-4-(2-sulfanylideneethylideneamino)-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
tert-butyl 4-[2-chloro-4-(2-sulfanylideneethylideneamino)-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118595022) has the molecular formula C19H20ClF3N2O2S
and a molecular weight of 432.90 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-4-(2-sulfanylideneethylideneamino)-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[2-chloro-4-(2-sulfanylideneethylideneamino)-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate |
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| PubChem CID | 118595022 |
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| Molecular Formula | C19H20ClF3N2O2S |
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| Molecular Weight | 432.90 g/mol |
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| Exact Mass | 432.09 |
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| IUPAC Name | tert-butyl 4-[2-chloro-4-(2-sulfanylideneethylideneamino)-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CC=C(c2c(Cl)cc(/N=C/C=S)cc2C(F)(F)F)CC1 |
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| InChI | InChI=1S/C19H20ClF3N2O2S/c1-18(2,3)27-17(26)25-7-4-12(5-8-25)16-14(19(21,22)23)10-13(11-15(16)20)24-6-9-28/h4,6,9-11H,5,7-8H2,1-3H3/b24-6+ |
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| InChIKey | LXDWWLXSPUZAAY-GFXGDVFHSA-N |
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| XLogP | 6.09 |
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| TPSA | 41.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 432.90 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[2-chloro-4-(2-sulfanylideneethylideneamino)-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-4-(2-sulfanylideneethylideneamino)-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118595022) is tert-butyl 4-[2-chloro-4-(2-sulfanylideneethylideneamino)-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-4-(2-sulfanylideneethylideneamino)-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-4-(2-sulfanylideneethylideneamino)-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c(Cl)cc(/N=C/C=S)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[2-chloro-4-(2-sulfanylideneethylideneamino)-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LXDWWLXSPUZAAY-GFXGDVFHSA-N. The full InChI is InChI=1S/C19H20ClF3N2O2S/c1-18(2,3)27-17(26)25-7-4-12(5-8-25)16-14(19(21,22)23)10-13(11-15(16)20)24-6-9-28/h4,6,9-11H,5,7-8H2,1-3H3/b24-6+.
What are the key properties of tert-butyl 4-[2-chloro-4-(2-sulfanylideneethylideneamino)-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-chloro-4-(2-sulfanylideneethylideneamino)-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 432.90 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-4-(2-sulfanylideneethylideneamino)-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118595022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).