[6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate

C11H13N5O2S — CID 142762716

IUPAC[6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate
SMILESCC1CCCCN1c1ncnc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2S/c1-8-4-2-3-5-15(8)10-9(16(17)18)11(19-6-12)14-7-13-10/h7-8H,2-5H2,1H3
InChIKeyDETMJWOFZRMIKA-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.34
Rot. Bonds3

About [6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate

[6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 142762716) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is [6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID142762716
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC Name[6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate
SMILESCC1CCCCN1c1ncnc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2S/c1-8-4-2-3-5-15(8)10-9(16(17)18)11(19-6-12)14-7-13-10/h7-8H,2-5H2,1H3
InChIKeyDETMJWOFZRMIKA-UHFFFAOYSA-N
XLogP2.34
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of [6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate (CID 142762716) is [6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate is CC1CCCCN1c1ncnc(SC#N)c1[N+](=O)[O-].
What is the InChIKey of [6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is DETMJWOFZRMIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-8-4-2-3-5-15(8)10-9(16(17)18)11(19-6-12)14-7-13-10/h7-8H,2-5H2,1H3.
What are the key properties of [6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate?
[6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 279.32 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 142762716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).