pyrimidin-4-yl thiocyanate

C5H3N3S — CID 21269606

IUPACpyrimidin-4-yl thiocyanate
SMILESN#CSc1ccncn1
InChIInChI=1S/C5H3N3S/c6-3-9-5-1-2-7-4-8-5/h1-2,4H
InChIKeyWWQFWIYMYPUBHD-UHFFFAOYSA-N
MW137.17 g/mol
LogP1.05
Rot. Bonds1

About pyrimidin-4-yl thiocyanate

pyrimidin-4-yl thiocyanate (PubChem CID 21269606) has the molecular formula C5H3N3S and a molecular weight of 137.17 g/mol. Its IUPAC name is pyrimidin-4-yl thiocyanate.

Molecular Properties

Compound Namepyrimidin-4-yl thiocyanate
PubChem CID21269606
Molecular FormulaC5H3N3S
Molecular Weight137.17 g/mol
Exact Mass137.00
IUPAC Namepyrimidin-4-yl thiocyanate
SMILESN#CSc1ccncn1
InChIInChI=1S/C5H3N3S/c6-3-9-5-1-2-7-4-8-5/h1-2,4H
InChIKeyWWQFWIYMYPUBHD-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 pyrimidin-4-yl thiocyanate?
The IUPAC name of pyrimidin-4-yl thiocyanate (CID 21269606) is pyrimidin-4-yl thiocyanate.
What is the SMILES notation for pyrimidin-4-yl thiocyanate?
The canonical SMILES for pyrimidin-4-yl thiocyanate is N#CSc1ccncn1.
What is the InChIKey of pyrimidin-4-yl thiocyanate?
The InChIKey is WWQFWIYMYPUBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N3S/c6-3-9-5-1-2-7-4-8-5/h1-2,4H.
What are the key properties of pyrimidin-4-yl thiocyanate?
pyrimidin-4-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 pyrimidin-4-yl thiocyanate is sourced from PubChem (CID 21269606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).