[6-(dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate

C8H9N5O2S — CID 142762709

IUPAC[6-(dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
SMILESCc1nc(SC#N)c([N+](=O)[O-])c(N(C)C)n1
InChIInChI=1S/C8H9N5O2S/c1-5-10-7(12(2)3)6(13(14)15)8(11-5)16-4-9/h1-3H3
InChIKeyFCTMFZPOBFISNZ-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.33
Rot. Bonds3

About [6-(dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate

[6-(dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 142762709) has the molecular formula C8H9N5O2S and a molecular weight of 239.26 g/mol. Its IUPAC name is [6-(dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[6-(dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID142762709
Molecular FormulaC8H9N5O2S
Molecular Weight239.26 g/mol
Exact Mass239.05
IUPAC Name[6-(dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
SMILESCc1nc(SC#N)c([N+](=O)[O-])c(N(C)C)n1
InChIInChI=1S/C8H9N5O2S/c1-5-10-7(12(2)3)6(13(14)15)8(11-5)16-4-9/h1-3H3
InChIKeyFCTMFZPOBFISNZ-UHFFFAOYSA-N
XLogP1.33
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 51.33
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-(Diethylamino)-5-nitropyrimidin-4-yl] thiocyanate
CID 142762708
(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-(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-(dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [6-(dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate (CID 142762709) is [6-(dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [6-(dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [6-(dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate is Cc1nc(SC#N)c([N+](=O)[O-])c(N(C)C)n1.
What is the InChIKey of [6-(dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is FCTMFZPOBFISNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S/c1-5-10-7(12(2)3)6(13(14)15)8(11-5)16-4-9/h1-3H3.
What are the key properties of [6-(dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
[6-(dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 239.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 142762709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).