pyrazin-2-yl thiocyanate

C5H3N3S — CID 817697

IUPACpyrazin-2-yl thiocyanate
SMILESN#CSc1cnccn1
InChIInChI=1S/C5H3N3S/c6-4-9-5-3-7-1-2-8-5/h1-3H
InChIKeyUEVKDUVDGRVGTB-UHFFFAOYSA-N
MW137.17 g/mol
LogP1.05
Rot. Bonds1

About pyrazin-2-yl thiocyanate

pyrazin-2-yl thiocyanate (PubChem CID 817697) has the molecular formula C5H3N3S and a molecular weight of 137.17 g/mol. Its IUPAC name is pyrazin-2-yl thiocyanate.

Molecular Properties

Compound Namepyrazin-2-yl thiocyanate
PubChem CID817697
Molecular FormulaC5H3N3S
Molecular Weight137.17 g/mol
Exact Mass137.00
IUPAC Namepyrazin-2-yl thiocyanate
SMILESN#CSc1cnccn1
InChIInChI=1S/C5H3N3S/c6-4-9-5-3-7-1-2-8-5/h1-3H
InChIKeyUEVKDUVDGRVGTB-UHFFFAOYSA-N
XLogP1.05
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.17
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrazin-2-yl thiocyanate?
The IUPAC name of pyrazin-2-yl thiocyanate (CID 817697) is pyrazin-2-yl thiocyanate.
What is the SMILES notation for pyrazin-2-yl thiocyanate?
The canonical SMILES for pyrazin-2-yl thiocyanate is N#CSc1cnccn1.
What is the InChIKey of pyrazin-2-yl thiocyanate?
The InChIKey is UEVKDUVDGRVGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N3S/c6-4-9-5-3-7-1-2-8-5/h1-3H.
What are the key properties of pyrazin-2-yl thiocyanate?
pyrazin-2-yl thiocyanate has a molecular weight of 137.17 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazin-2-yl thiocyanate is sourced from PubChem (CID 817697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).