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

C9H11N5O2S — CID 142762708

IUPAC[6-(diethylamino)-5-nitropyrimidin-4-yl] thiocyanate
SMILESCCN(CC)c1ncnc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O2S/c1-3-13(4-2)8-7(14(15)16)9(17-5-10)12-6-11-8/h6H,3-4H2,1-2H3
InChIKeyQRGZXJSCFSUADF-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.80
Rot. Bonds5

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

[6-(diethylamino)-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 142762708) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is [6-(diethylamino)-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[6-(diethylamino)-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID142762708
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name[6-(diethylamino)-5-nitropyrimidin-4-yl] thiocyanate
SMILESCCN(CC)c1ncnc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O2S/c1-3-13(4-2)8-7(14(15)16)9(17-5-10)12-6-11-8/h6H,3-4H2,1-2H3
InChIKeyQRGZXJSCFSUADF-UHFFFAOYSA-N
XLogP1.80
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
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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Related Compounds

(6-Amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate
CID 142762715
[5-Nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate
CID 142762718
[2-Methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate
CID 162654983
Antifungal Cpd 94
CID 162667995
6-(3,5-Dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl thiocyanate
CID 23849789
6-(Dimethylamino)-5-nitro-4-pyrimidinyl thiocyanate
CID 29950070
(2-Methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate
CID 142762703
[2-Methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate
CID 142762704
[6-(Dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
CID 142762709
[6-(Diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
CID 142762713
[6-(2-Methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate
CID 142762716
(5-Nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate
CID 162371690

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [6-(diethylamino)-5-nitropyrimidin-4-yl] thiocyanate (CID 142762708) is [6-(diethylamino)-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [6-(diethylamino)-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [6-(diethylamino)-5-nitropyrimidin-4-yl] thiocyanate is CCN(CC)c1ncnc(SC#N)c1[N+](=O)[O-].
What is the InChIKey of [6-(diethylamino)-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is QRGZXJSCFSUADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-3-13(4-2)8-7(14(15)16)9(17-5-10)12-6-11-8/h6H,3-4H2,1-2H3.
What are the key properties of [6-(diethylamino)-5-nitropyrimidin-4-yl] thiocyanate?
[6-(diethylamino)-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 253.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 142762708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).