3-(2-propoxyphenyl)-1H-pyrazine-2-thione

C13H14N2OS — CID 106521586

IUPAC3-(2-propoxyphenyl)-1H-pyrazine-2-thione
SMILESCCCOc1ccccc1-c1ncc[nH]c1=S
InChIInChI=1S/C13H14N2OS/c1-2-9-16-11-6-4-3-5-10(11)12-13(17)15-8-7-14-12/h3-8H,2,9H2,1H3,(H,15,17)
InChIKeyUWVNHTDUJJUTAR-UHFFFAOYSA-N
MW246.34 g/mol
LogP3.59
Rot. Bonds4

About 3-(2-propoxyphenyl)-1H-pyrazine-2-thione

3-(2-propoxyphenyl)-1H-pyrazine-2-thione (PubChem CID 106521586) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-(2-propoxyphenyl)-1H-pyrazine-2-thione.

Molecular Properties

Compound Name3-(2-propoxyphenyl)-1H-pyrazine-2-thione
PubChem CID106521586
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name3-(2-propoxyphenyl)-1H-pyrazine-2-thione
SMILESCCCOc1ccccc1-c1ncc[nH]c1=S
InChIInChI=1S/C13H14N2OS/c1-2-9-16-11-6-4-3-5-10(11)12-13(17)15-8-7-14-12/h3-8H,2,9H2,1H3,(H,15,17)
InChIKeyUWVNHTDUJJUTAR-UHFFFAOYSA-N
XLogP3.59
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 53.59
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-[2-(2-methoxyethoxy)phenyl]-1H-pyrazine-2-thione
CID 106521522
4-(2-propoxyphenyl)-2H-phthalazine-1-thione
CID 106521565
6-(2-propoxyphenyl)-1H-pyrimidine-4-thione
CID 106521585
3-(2-propoxyphenyl)-N-propylpyrazin-2-amine
CID 104663160
3-(3-fluoro-2-methylphenyl)-1H-pyrazine-2-thione
CID 106520172
5-methoxy-6-(2-propoxyphenyl)-1H-pyrimidine-4-thione
CID 106521547
4-(2-propoxyphenyl)phthalazin-1-amine
CID 104663111
2-methoxy-6-(2-propoxyphenyl)-1H-1,3,5-triazine-4-thione
CID 106521583
N,5,6-trimethyl-3-(2-propoxyphenyl)pyrazin-2-amine
CID 104663142
[1H-imidazol-2-yl-(2-propoxyphenyl)methyl]hydrazine
CID 105252074
3-(4-methoxy-2-methylphenyl)-1H-pyrazine-2-thione
CID 106518637
3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazine-2-thione
CID 106521271

Frequently Asked Questions

What is the IUPAC name of 3-(2-propoxyphenyl)-1H-pyrazine-2-thione?
The IUPAC name of 3-(2-propoxyphenyl)-1H-pyrazine-2-thione (CID 106521586) is 3-(2-propoxyphenyl)-1H-pyrazine-2-thione.
What is the SMILES notation for 3-(2-propoxyphenyl)-1H-pyrazine-2-thione?
The canonical SMILES for 3-(2-propoxyphenyl)-1H-pyrazine-2-thione is CCCOc1ccccc1-c1ncc[nH]c1=S.
What is the InChIKey of 3-(2-propoxyphenyl)-1H-pyrazine-2-thione?
The InChIKey is UWVNHTDUJJUTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-2-9-16-11-6-4-3-5-10(11)12-13(17)15-8-7-14-12/h3-8H,2,9H2,1H3,(H,15,17).
What are the key properties of 3-(2-propoxyphenyl)-1H-pyrazine-2-thione?
3-(2-propoxyphenyl)-1H-pyrazine-2-thione has a molecular weight of 246.34 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propoxyphenyl)-1H-pyrazine-2-thione is sourced from PubChem (CID 106521586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).