[6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate

C12H15N5O2S — CID 23849789

IUPAC[6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate
SMILESCC1CC(C)CN(c2ncnc(SC#N)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H15N5O2S/c1-8-3-9(2)5-16(4-8)11-10(17(18)19)12(20-6-13)15-7-14-11/h7-9H,3-5H2,1-2H3
InChIKeyQXGYBVDKBCQTDY-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.44
Rot. Bonds3

About [6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate

[6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 23849789) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is [6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID23849789
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name[6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate
SMILESCC1CC(C)CN(c2ncnc(SC#N)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H15N5O2S/c1-8-3-9(2)5-16(4-8)11-10(17(18)19)12(20-6-13)15-7-14-11/h7-9H,3-5H2,1-2H3
InChIKeyQXGYBVDKBCQTDY-UHFFFAOYSA-N
XLogP2.44
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.44
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
[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
6-(Dimethylamino)-5-nitro-4-pyrimidinyl thiocyanate
CID 29950070
(2-Methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl) thiocyanate
CID 142762703
[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
6-Azocan-1-yl-5-nitro-2-methylpyrimidin-4-yl thiocyanate
CID 23939867
6-(3,5-Dimethylpiperidin-1-yl)-5-nitro-2-methylpyrimidin-4-yl thiocyanate
CID 24126897

Frequently Asked Questions

What is the IUPAC name of [6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate (CID 23849789) is [6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate is CC1CC(C)CN(c2ncnc(SC#N)c2[N+](=O)[O-])C1.
What is the InChIKey of [6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is QXGYBVDKBCQTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-8-3-9(2)5-16(4-8)11-10(17(18)19)12(20-6-13)15-7-14-11/h7-9H,3-5H2,1-2H3.
What are the key properties of [6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate?
[6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 293.35 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 23849789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).