[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate

C11H6FN5O2S — CID 21080992

IUPAC[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate
SMILESN#CSc1nc(Nc2ccc(F)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H6FN5O2S/c12-7-1-3-8(4-2-7)15-11-14-5-9(17(18)19)10(16-11)20-6-13/h1-5H,(H,14,15,16)
InChIKeyLMARUIIRVAAFEH-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.84
Rot. Bonds4

About [2-(4-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate

[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 21080992) has the molecular formula C11H6FN5O2S and a molecular weight of 291.27 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID21080992
Molecular FormulaC11H6FN5O2S
Molecular Weight291.27 g/mol
Exact Mass291.02
IUPAC Name[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate
SMILESN#CSc1nc(Nc2ccc(F)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H6FN5O2S/c12-7-1-3-8(4-2-7)15-11-14-5-9(17(18)19)10(16-11)20-6-13/h1-5H,(H,14,15,16)
InChIKeyLMARUIIRVAAFEH-UHFFFAOYSA-N
XLogP2.84
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [2-(4-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate (CID 21080992) is [2-(4-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [2-(4-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [2-(4-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate is N#CSc1nc(Nc2ccc(F)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of [2-(4-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is LMARUIIRVAAFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN5O2S/c12-7-1-3-8(4-2-7)15-11-14-5-9(17(18)19)10(16-11)20-6-13/h1-5H,(H,14,15,16).
What are the key properties of [2-(4-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate?
[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 291.27 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 21080992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).