5-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione

C11H8F3N3O2S — CID 166951754

IUPAC5-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(SCc2ccc(C(F)(F)F)nc2)[nH]c1=O
InChIInChI=1S/C11H8F3N3O2S/c12-11(13,14)7-2-1-6(3-15-7)5-20-8-4-16-9(18)10(19)17-8/h1-4H,5H2,(H,16,18)(H,17,19)
InChIKeyYJVJFNNRYTWVCP-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.77
Rot. Bonds3

About 5-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione

5-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 166951754) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 5-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
PubChem CID166951754
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Name5-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(SCc2ccc(C(F)(F)F)nc2)[nH]c1=O
InChIInChI=1S/C11H8F3N3O2S/c12-11(13,14)7-2-1-6(3-15-7)5-20-8-4-16-9(18)10(19)17-8/h1-4H,5H2,(H,16,18)(H,17,19)
InChIKeyYJVJFNNRYTWVCP-UHFFFAOYSA-N
XLogP1.77
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Pyridyl)-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolan-4-one
CID 2732594
1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57392786
N-[[2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 78426670
N-(pyridin-3-ylmethyl)ethanediamide
CID 3145117
N1-phenyl-2-{[5-(trifluoromethyl)-2-pyridyl]thio}acetamide
CID 2744376
Nmt-IN-1
CID 3863359
2-[(3-pyridyl)methylthio]-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 135561708
N-[Methyloxido[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda4-sulfanylidene]urea
CID 57853481
2,2,2-trifluoro-N-(pyridin-2-ylmethyl)acetamide
CID 4159002
2-Phenylsulfanyl-N-pyridin-2-ylmethyl-acetamide
CID 817456
N-cyclopropyl-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 3236159
2-[(2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazol-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 2746661

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione (CID 166951754) is 5-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione is O=c1[nH]cc(SCc2ccc(C(F)(F)F)nc2)[nH]c1=O.
What is the InChIKey of 5-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is YJVJFNNRYTWVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c12-11(13,14)7-2-1-6(3-15-7)5-20-8-4-16-9(18)10(19)17-8/h1-4H,5H2,(H,16,18)(H,17,19).
What are the key properties of 5-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
5-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 303.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 166951754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).