1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione

C12H12N2O2S — CID 172902018

IUPAC1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione
SMILESCSc1cccc(-n2ccn(C)c(=O)c2=O)c1
InChIInChI=1S/C12H12N2O2S/c1-13-6-7-14(12(16)11(13)15)9-4-3-5-10(8-9)17-2/h3-8H,1-2H3
InChIKeyIIBAQLUUJBFEGK-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.26
Rot. Bonds2

About 1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione

1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione (PubChem CID 172902018) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione.

Molecular Properties

Compound Name1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione
PubChem CID172902018
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione
SMILESCSc1cccc(-n2ccn(C)c(=O)c2=O)c1
InChIInChI=1S/C12H12N2O2S/c1-13-6-7-14(12(16)11(13)15)9-4-3-5-10(8-9)17-2/h3-8H,1-2H3
InChIKeyIIBAQLUUJBFEGK-UHFFFAOYSA-N
XLogP1.26
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Phenylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 817623
N-(3-fluorophenyl)-2-[[2-(2-fluorophenyl)sulfanylacetyl]-methylamino]acetamide
CID 9439216
2,2-Dimethyl-3-{4-[4-(3-methylsulfanyl-phenyl)-piperazin-1-yl]-butyl}-thiazolidin-4-one
CID 10834424
N~2~-cyclohexyl-N~2~-(methylsulfonyl)-N~1~-[3-(methylthio)phenyl]glycinamide
CID 1292057
2-[N-(dimethylsulfamoyl)anilino]-N-(3-methylsulfanylphenyl)acetamide
CID 2229921
2-(2-methylpiperidin-1-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 4818601
N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 4875670
3-[2-(4-Ethylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 5309485
N-(3-fluorophenyl)-2-[methyl-(2-phenylsulfanylacetyl)amino]acetamide
CID 9439127
N-(2-methylsulfanylphenyl)-2-piperidin-1-ylacetamide
CID 2621639
N~1~-benzyl-N~2~-[3-(methylsulfanyl)phenyl]ethanediamide
CID 2818729
2-(4-acetylpiperazin-1-yl)-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 2697552

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione?
The IUPAC name of 1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione (CID 172902018) is 1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione.
What is the SMILES notation for 1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione?
The canonical SMILES for 1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione is CSc1cccc(-n2ccn(C)c(=O)c2=O)c1.
What is the InChIKey of 1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione?
The InChIKey is IIBAQLUUJBFEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-13-6-7-14(12(16)11(13)15)9-4-3-5-10(8-9)17-2/h3-8H,1-2H3.
What are the key properties of 1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione?
1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione has a molecular weight of 248.31 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylsulfanylphenyl)pyrazine-2,3-dione is sourced from PubChem (CID 172902018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).