3-propylsulfanylpyrazine-2-carbonitrile

C8H9N3S — CID 62683375

IUPAC3-propylsulfanylpyrazine-2-carbonitrile
SMILESCCCSc1nccnc1C#N
InChIInChI=1S/C8H9N3S/c1-2-5-12-8-7(6-9)10-3-4-11-8/h3-4H,2,5H2,1H3
InChIKeyYVSDTTLGWXABOP-UHFFFAOYSA-N
MW179.25 g/mol
LogP1.85
Rot. Bonds3

About 3-propylsulfanylpyrazine-2-carbonitrile

3-propylsulfanylpyrazine-2-carbonitrile (PubChem CID 62683375) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 3-propylsulfanylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-propylsulfanylpyrazine-2-carbonitrile
PubChem CID62683375
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name3-propylsulfanylpyrazine-2-carbonitrile
SMILESCCCSc1nccnc1C#N
InChIInChI=1S/C8H9N3S/c1-2-5-12-8-7(6-9)10-3-4-11-8/h3-4H,2,5H2,1H3
InChIKeyYVSDTTLGWXABOP-UHFFFAOYSA-N
XLogP1.85
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-propylsulfanylpyrazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-propylsulfanylpyrazine-2-carbonitrile?
The IUPAC name of 3-propylsulfanylpyrazine-2-carbonitrile (CID 62683375) is 3-propylsulfanylpyrazine-2-carbonitrile.
What is the SMILES notation for 3-propylsulfanylpyrazine-2-carbonitrile?
The canonical SMILES for 3-propylsulfanylpyrazine-2-carbonitrile is CCCSc1nccnc1C#N.
What is the InChIKey of 3-propylsulfanylpyrazine-2-carbonitrile?
The InChIKey is YVSDTTLGWXABOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S/c1-2-5-12-8-7(6-9)10-3-4-11-8/h3-4H,2,5H2,1H3.
What are the key properties of 3-propylsulfanylpyrazine-2-carbonitrile?
3-propylsulfanylpyrazine-2-carbonitrile has a molecular weight of 179.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanylpyrazine-2-carbonitrile is sourced from PubChem (CID 62683375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).