[6-(benzylamino)-5-nitropyrimidin-4-yl] thiocyanate

C12H9N5O2S — CID 162644773

IUPAC[6-(benzylamino)-5-nitropyrimidin-4-yl] thiocyanate
SMILESN#CSc1ncnc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H9N5O2S/c13-7-20-12-10(17(18)19)11(15-8-16-12)14-6-9-4-2-1-3-5-9/h1-5,8H,6H2,(H,14,15,16)
InChIKeyOBAKCXLKPZCVET-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.57
Rot. Bonds5

About [6-(benzylamino)-5-nitropyrimidin-4-yl] thiocyanate

[6-(benzylamino)-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 162644773) has the molecular formula C12H9N5O2S and a molecular weight of 287.30 g/mol. Its IUPAC name is [6-(benzylamino)-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[6-(benzylamino)-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID162644773
Molecular FormulaC12H9N5O2S
Molecular Weight287.30 g/mol
Exact Mass287.05
IUPAC Name[6-(benzylamino)-5-nitropyrimidin-4-yl] thiocyanate
SMILESN#CSc1ncnc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H9N5O2S/c13-7-20-12-10(17(18)19)11(15-8-16-12)14-6-9-4-2-1-3-5-9/h1-5,8H,6H2,(H,14,15,16)
InChIKeyOBAKCXLKPZCVET-UHFFFAOYSA-N
XLogP2.57
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.57
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 [6-(benzylamino)-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [6-(benzylamino)-5-nitropyrimidin-4-yl] thiocyanate (CID 162644773) is [6-(benzylamino)-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [6-(benzylamino)-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [6-(benzylamino)-5-nitropyrimidin-4-yl] thiocyanate is N#CSc1ncnc(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of [6-(benzylamino)-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is OBAKCXLKPZCVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2S/c13-7-20-12-10(17(18)19)11(15-8-16-12)14-6-9-4-2-1-3-5-9/h1-5,8H,6H2,(H,14,15,16).
What are the key properties of [6-(benzylamino)-5-nitropyrimidin-4-yl] thiocyanate?
[6-(benzylamino)-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 287.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzylamino)-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 162644773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).