[2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate

C12H6N6O2S — CID 21080669

IUPAC[2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate
SMILESN#CSc1nc(Nc2cccc(C#N)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H6N6O2S/c13-5-8-2-1-3-9(4-8)16-12-15-6-10(18(19)20)11(17-12)21-7-14/h1-4,6H,(H,15,16,17)
InChIKeyUJXBXQZEQHBPHX-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.57
Rot. Bonds4

About [2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate

[2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 21080669) has the molecular formula C12H6N6O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID21080669
Molecular FormulaC12H6N6O2S
Molecular Weight298.29 g/mol
Exact Mass298.03
IUPAC Name[2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate
SMILESN#CSc1nc(Nc2cccc(C#N)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H6N6O2S/c13-5-8-2-1-3-9(4-8)16-12-15-6-10(18(19)20)11(17-12)21-7-14/h1-4,6H,(H,15,16,17)
InChIKeyUJXBXQZEQHBPHX-UHFFFAOYSA-N
XLogP2.57
TPSA128.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate (CID 21080669) is [2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate is N#CSc1nc(Nc2cccc(C#N)c2)ncc1[N+](=O)[O-].
What is the InChIKey of [2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is UJXBXQZEQHBPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N6O2S/c13-5-8-2-1-3-9(4-8)16-12-15-6-10(18(19)20)11(17-12)21-7-14/h1-4,6H,(H,15,16,17).
What are the key properties of [2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate?
[2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 298.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 21080669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).