[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate

C13H11N5O2S — CID 162659524

IUPAC[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate
SMILESN#CSc1ncnc(NCCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O2S/c14-8-21-13-11(18(19)20)12(16-9-17-13)15-7-6-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H,15,16,17)
InChIKeyRYQWHUVNIHYLAM-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.61
Rot. Bonds6

About [5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate

[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate (PubChem CID 162659524) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is [5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate
PubChem CID162659524
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Name[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate
SMILESN#CSc1ncnc(NCCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O2S/c14-8-21-13-11(18(19)20)12(16-9-17-13)15-7-6-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H,15,16,17)
InChIKeyRYQWHUVNIHYLAM-UHFFFAOYSA-N
XLogP2.61
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.61
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 [5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate?
The IUPAC name of [5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate (CID 162659524) is [5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate?
The canonical SMILES for [5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate is N#CSc1ncnc(NCCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of [5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate?
The InChIKey is RYQWHUVNIHYLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c14-8-21-13-11(18(19)20)12(16-9-17-13)15-7-6-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H,15,16,17).
What are the key properties of [5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate?
[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate has a molecular weight of 301.33 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 162659524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).