[4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate

C12H9N4OS+ — CID 137238027

IUPAC[4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate
SMILESN#CSc1ccc(/N=N/c2cc[n+](O)cc2)cc1
InChIInChI=1S/C12H9N4OS/c13-9-18-12-3-1-10(2-4-12)14-15-11-5-7-16(17)8-6-11/h1-8,17H/q+1
InChIKeyHULOUYBNOVGLQY-UHFFFAOYSA-N
MW257.30 g/mol
LogP3.20
Rot. Bonds3

About [4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate

[4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate (PubChem CID 137238027) has the molecular formula C12H9N4OS+ and a molecular weight of 257.30 g/mol. Its IUPAC name is [4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate
PubChem CID137238027
Molecular FormulaC12H9N4OS+
Molecular Weight257.30 g/mol
Exact Mass257.05
IUPAC Name[4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate
SMILESN#CSc1ccc(/N=N/c2cc[n+](O)cc2)cc1
InChIInChI=1S/C12H9N4OS/c13-9-18-12-3-1-10(2-4-12)14-15-11-5-7-16(17)8-6-11/h1-8,17H/q+1
InChIKeyHULOUYBNOVGLQY-UHFFFAOYSA-N
XLogP3.20
TPSA72.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate?
The IUPAC name of [4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate (CID 137238027) is [4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate.
What is the SMILES notation for [4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate?
The canonical SMILES for [4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate is N#CSc1ccc(/N=N/c2cc[n+](O)cc2)cc1.
What is the InChIKey of [4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate?
The InChIKey is HULOUYBNOVGLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N4OS/c13-9-18-12-3-1-10(2-4-12)14-15-11-5-7-16(17)8-6-11/h1-8,17H/q+1.
What are the key properties of [4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate?
[4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate has a molecular weight of 257.30 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate is sourced from PubChem (CID 137238027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).