3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione

C13H14N2OS — CID 106521271

IUPAC3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione
SMILESCOc1cc(C)c(-c2ncc[nH]c2=S)cc1C
InChIInChI=1S/C13H14N2OS/c1-8-7-11(16-3)9(2)6-10(8)12-13(17)15-5-4-14-12/h4-7H,1-3H3,(H,15,17)
InChIKeyBKQXLIKSYHAXLI-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.43
Rot. Bonds2

About 3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione

3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione (PubChem CID 106521271) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione.

Molecular Properties

Compound Name3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione
PubChem CID106521271
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione
SMILESCOc1cc(C)c(-c2ncc[nH]c2=S)cc1C
InChIInChI=1S/C13H14N2OS/c1-8-7-11(16-3)9(2)6-10(8)12-13(17)15-5-4-14-12/h4-7H,1-3H3,(H,15,17)
InChIKeyBKQXLIKSYHAXLI-UHFFFAOYSA-N
XLogP3.43
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.43
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-methylphenyl)-1H-pyrazine-2-thione
CID 106518637
3-(4-methoxy-2,5-dimethylphenyl)-5,6-dimethyl-1H-pyrazine-2-thione
CID 106521275
[3-(4-methoxy-2,5-dimethylphenyl)pyrazin-2-yl]methanamine
CID 82478065
3-(6-methoxy-3-pyridinyl)-1H-pyrazine-2-thione
CID 106516084
3-[2-(2-methoxyethoxy)phenyl]-1H-pyrazine-2-thione
CID 106521522
5-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole
CID 116869027
3-(2-propoxyphenyl)-1H-pyrazine-2-thione
CID 106521586
5-chloro-6-(4-methoxy-2,5-dimethylphenyl)-1,2,4-triazine
CID 116822857
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
[4-(4-methoxy-2,5-dimethylphenyl)-1,3-oxazol-5-yl]methanamine
CID 82128869
3-(3-methyl-1,2-thiazol-5-yl)-1H-pyrazine-2-thione
CID 137209864
3-(2-methoxy-5-methylphenyl)-1H-pyrazin-2-one
CID 106517368

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione?
The IUPAC name of 3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione (CID 106521271) is 3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione.
What is the SMILES notation for 3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione?
The canonical SMILES for 3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione is COc1cc(C)c(-c2ncc[nH]c2=S)cc1C.
What is the InChIKey of 3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione?
The InChIKey is BKQXLIKSYHAXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-8-7-11(16-3)9(2)6-10(8)12-13(17)15-5-4-14-12/h4-7H,1-3H3,(H,15,17).
What are the key properties of 3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione?
3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione has a molecular weight of 246.33 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione is sourced from PubChem (CID 106521271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).