4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide

C14H13F3N2O2S — CID 154674453

IUPAC4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide
SMILESO=C1C(C(=S)Nc2ccccc2)=C(O)CCN1CC(F)(F)F
InChIInChI=1S/C14H13F3N2O2S/c15-14(16,17)8-19-7-6-10(20)11(13(19)21)12(22)18-9-4-2-1-3-5-9/h1-5,20H,6-8H2,(H,18,22)
InChIKeyLFRLQXSYKALFQU-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.03
Rot. Bonds3

About 4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide

4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide (PubChem CID 154674453) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is 4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide.

Molecular Properties

Compound Name4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide
PubChem CID154674453
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide
SMILESO=C1C(C(=S)Nc2ccccc2)=C(O)CCN1CC(F)(F)F
InChIInChI=1S/C14H13F3N2O2S/c15-14(16,17)8-19-7-6-10(20)11(13(19)21)12(22)18-9-4-2-1-3-5-9/h1-5,20H,6-8H2,(H,18,22)
InChIKeyLFRLQXSYKALFQU-UHFFFAOYSA-N
XLogP3.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1,2,2-trimethyl-6-oxo-N-phenyl-3H-pyridine-5-carbothioamide
CID 154674317
1-(2,2,2-trifluoroethyl)azetidin-2-one
CID 67080567
tert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
CID 169202754
2-hydroxy-4-(hydroxymethyl)-6-oxo-N-phenylcyclohexene-1-carbothioamide
CID 137087486
(NZ)-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine
CID 78992106
2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide
CID 136992993
2-[[4-hydroxy-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176825
2-[2,3-dioxo-4-(2,2,2-trifluoroethyl)pyrazin-1-yl]-N-phenylacetamide
CID 172893896
2-[[4-hydroxy-6-oxo-1-[[4-(4-phenylphenyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177165
3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid
CID 137119518
1-[(4-nitrophenyl)methyl]-N,5-diphenyl-2,3-dihydropyrrole-4-carbothioamide
CID 5106450
(1Z)-1-(1-methylpyrrolidin-2-ylidene)-3-phenylthiourea
CID 88785803

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide?
The IUPAC name of 4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide (CID 154674453) is 4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide.
What is the SMILES notation for 4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide?
The canonical SMILES for 4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide is O=C1C(C(=S)Nc2ccccc2)=C(O)CCN1CC(F)(F)F.
What is the InChIKey of 4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide?
The InChIKey is LFRLQXSYKALFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c15-14(16,17)8-19-7-6-10(20)11(13(19)21)12(22)18-9-4-2-1-3-5-9/h1-5,20H,6-8H2,(H,18,22).
What are the key properties of 4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide?
4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide has a molecular weight of 330.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-oxo-N-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydropyridine-5-carbothioamide is sourced from PubChem (CID 154674453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).