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

C8H9N5O2S — CID 142762718

IUPAC[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate
SMILESCC(C)Nc1ncnc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C8H9N5O2S/c1-5(2)12-7-6(13(14)15)8(16-3-9)11-4-10-7/h4-5H,1-2H3,(H,10,11,12)
InChIKeyRSSRAYAZMWLPFD-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.78
Rot. Bonds4

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

[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate (PubChem CID 142762718) has the molecular formula C8H9N5O2S and a molecular weight of 239.26 g/mol. Its IUPAC name is [5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate
PubChem CID142762718
Molecular FormulaC8H9N5O2S
Molecular Weight239.26 g/mol
Exact Mass239.05
IUPAC Name[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate
SMILESCC(C)Nc1ncnc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C8H9N5O2S/c1-5(2)12-7-6(13(14)15)8(16-3-9)11-4-10-7/h4-5H,1-2H3,(H,10,11,12)
InChIKeyRSSRAYAZMWLPFD-UHFFFAOYSA-N
XLogP1.78
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 51.78
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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Related Compounds

[6-(Diethylamino)-5-nitropyrimidin-4-yl] thiocyanate
CID 142762708
(6-Amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate
CID 142762715
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
6-(1-Azocanyl)-5-nitro-4-pyrimidinyl thiocyanate
CID 8178059

Frequently Asked Questions

What is the IUPAC name of [5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate?
The IUPAC name of [5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate (CID 142762718) is [5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate?
The canonical SMILES for [5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate is CC(C)Nc1ncnc(SC#N)c1[N+](=O)[O-].
What is the InChIKey of [5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate?
The InChIKey is RSSRAYAZMWLPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S/c1-5(2)12-7-6(13(14)15)8(16-3-9)11-4-10-7/h4-5H,1-2H3,(H,10,11,12).
What are the key properties of [5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate?
[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate has a molecular weight of 239.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 142762718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).