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

C7H7N5O2S — CID 142762704

IUPAC[2-methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate
SMILESCNc1nc(C)nc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C7H7N5O2S/c1-4-10-6(9-2)5(12(13)14)7(11-4)15-3-8/h1-2H3,(H,9,10,11)
InChIKeyXDAOFJJUUTXWNS-UHFFFAOYSA-N
MW225.23 g/mol
LogP1.31
Rot. Bonds3

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

[2-methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 142762704) has the molecular formula C7H7N5O2S and a molecular weight of 225.23 g/mol. Its IUPAC name is [2-methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[2-methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID142762704
Molecular FormulaC7H7N5O2S
Molecular Weight225.23 g/mol
Exact Mass225.03
IUPAC Name[2-methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate
SMILESCNc1nc(C)nc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C7H7N5O2S/c1-4-10-6(9-2)5(12(13)14)7(11-4)15-3-8/h1-2H3,(H,9,10,11)
InChIKeyXDAOFJJUUTXWNS-UHFFFAOYSA-N
XLogP1.31
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 51.31
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 [2-methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [2-methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate (CID 142762704) is [2-methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [2-methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [2-methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate is CNc1nc(C)nc(SC#N)c1[N+](=O)[O-].
What is the InChIKey of [2-methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is XDAOFJJUUTXWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O2S/c1-4-10-6(9-2)5(12(13)14)7(11-4)15-3-8/h1-2H3,(H,9,10,11).
What are the key properties of [2-methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate?
[2-methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 225.23 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(methylamino)-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 142762704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).