3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione

C13H13FN2OS — CID 106518375

IUPAC3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione
SMILESCOc1ccc(F)cc1-c1nc(C)c(C)[nH]c1=S
InChIInChI=1S/C13H13FN2OS/c1-7-8(2)16-13(18)12(15-7)10-6-9(14)4-5-11(10)17-3/h4-6H,1-3H3,(H,16,18)
InChIKeyZKQBFUBKIPTJFK-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.57
Rot. Bonds2

About 3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione

3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione (PubChem CID 106518375) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione
PubChem CID106518375
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione
SMILESCOc1ccc(F)cc1-c1nc(C)c(C)[nH]c1=S
InChIInChI=1S/C13H13FN2OS/c1-7-8(2)16-13(18)12(15-7)10-6-9(14)4-5-11(10)17-3/h4-6H,1-3H3,(H,16,18)
InChIKeyZKQBFUBKIPTJFK-UHFFFAOYSA-N
XLogP3.57
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-2,5-dimethylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione
CID 106521275
3-(3-methoxy-2-pyridinyl)-5,6-dimethyl-1H-pyrazine-2-thione
CID 114055040
4-(5-fluoro-2-methoxyphenyl)-6-methylpyrimidin-5-amine
CID 82390103
5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione
CID 106514817
6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106518318
5-(5-fluoro-2-methoxyphenyl)-1H-pyrimidine-6-thione
CID 106518328
4-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-pyrimidin-6-one
CID 136955594
5-(bromomethyl)-4-(5-fluoro-2-methoxyphenyl)-2-methyl-1,3-oxazole
CID 82135165
6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 94287740
5-(5-fluoro-2-methoxyphenyl)-3H-1,3,4-thiadiazole-2-thione
CID 106518317
2-ethyl-6-(5-fluoro-2-methoxyphenyl)-5-methylpyrimidin-4-amine
CID 80977034
[5-(5-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]methanol
CID 116878261

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione?
The IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione (CID 106518375) is 3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione.
What is the SMILES notation for 3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione?
The canonical SMILES for 3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione is COc1ccc(F)cc1-c1nc(C)c(C)[nH]c1=S.
What is the InChIKey of 3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione?
The InChIKey is ZKQBFUBKIPTJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-7-8(2)16-13(18)12(15-7)10-6-9(14)4-5-11(10)17-3/h4-6H,1-3H3,(H,16,18).
What are the key properties of 3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione?
3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione has a molecular weight of 264.32 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxyphenyl)-5,6-dimethyl-1H-pyrazine-2-thione is sourced from PubChem (CID 106518375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).