ethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate

C17H18F3NO2S — CID 57164209

IUPACethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate
SMILESCCOC(=O)C1C(C=S)N=C(C)CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H18F3NO2S/c1-3-23-16(22)15-12(8-10(2)21-14(15)9-24)11-6-4-5-7-13(11)17(18,19)20/h4-7,9,12,14-15H,3,8H2,1-2H3
InChIKeyRIQDALWGVKIRPZ-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.20
Rot. Bonds4

About ethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate

ethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate (PubChem CID 57164209) has the molecular formula C17H18F3NO2S and a molecular weight of 357.40 g/mol. Its IUPAC name is ethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate
PubChem CID57164209
Molecular FormulaC17H18F3NO2S
Molecular Weight357.40 g/mol
Exact Mass357.10
IUPAC Nameethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate
SMILESCCOC(=O)C1C(C=S)N=C(C)CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H18F3NO2S/c1-3-23-16(22)15-12(8-10(2)21-14(15)9-24)11-6-4-5-7-13(11)17(18,19)20/h4-7,9,12,14-15H,3,8H2,1-2H3
InChIKeyRIQDALWGVKIRPZ-UHFFFAOYSA-N
XLogP4.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate?
The IUPAC name of ethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate (CID 57164209) is ethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate is CCOC(=O)C1C(C=S)N=C(C)CC1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate?
The InChIKey is RIQDALWGVKIRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2S/c1-3-23-16(22)15-12(8-10(2)21-14(15)9-24)11-6-4-5-7-13(11)17(18,19)20/h4-7,9,12,14-15H,3,8H2,1-2H3.
What are the key properties of ethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate?
ethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate has a molecular weight of 357.40 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methanethioyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3-carboxylate is sourced from PubChem (CID 57164209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).