(5-fluoropyrimidin-4-yl) thiocyanate

C5H2FN3S — CID 57249429

IUPAC(5-fluoropyrimidin-4-yl) thiocyanate
SMILESN#CSc1ncncc1F
InChIInChI=1S/C5H2FN3S/c6-4-1-8-3-9-5(4)10-2-7/h1,3H
InChIKeyPWPIOMAIYBPHAO-UHFFFAOYSA-N
MW155.16 g/mol
LogP1.19
Rot. Bonds1

About (5-fluoropyrimidin-4-yl) thiocyanate

(5-fluoropyrimidin-4-yl) thiocyanate (PubChem CID 57249429) has the molecular formula C5H2FN3S and a molecular weight of 155.16 g/mol. Its IUPAC name is (5-fluoropyrimidin-4-yl) thiocyanate.

Molecular Properties

Compound Name(5-fluoropyrimidin-4-yl) thiocyanate
PubChem CID57249429
Molecular FormulaC5H2FN3S
Molecular Weight155.16 g/mol
Exact Mass155.00
IUPAC Name(5-fluoropyrimidin-4-yl) thiocyanate
SMILESN#CSc1ncncc1F
InChIInChI=1S/C5H2FN3S/c6-4-1-8-3-9-5(4)10-2-7/h1,3H
InChIKeyPWPIOMAIYBPHAO-UHFFFAOYSA-N
XLogP1.19
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 51.19
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 (5-fluoropyrimidin-4-yl) thiocyanate?
The IUPAC name of (5-fluoropyrimidin-4-yl) thiocyanate (CID 57249429) is (5-fluoropyrimidin-4-yl) thiocyanate.
What is the SMILES notation for (5-fluoropyrimidin-4-yl) thiocyanate?
The canonical SMILES for (5-fluoropyrimidin-4-yl) thiocyanate is N#CSc1ncncc1F.
What is the InChIKey of (5-fluoropyrimidin-4-yl) thiocyanate?
The InChIKey is PWPIOMAIYBPHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2FN3S/c6-4-1-8-3-9-5(4)10-2-7/h1,3H.
What are the key properties of (5-fluoropyrimidin-4-yl) thiocyanate?
(5-fluoropyrimidin-4-yl) thiocyanate has a molecular weight of 155.16 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoropyrimidin-4-yl) thiocyanate is sourced from PubChem (CID 57249429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).