(5-nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate

C10H11N5O2S — CID 162371690

IUPAC(5-nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate
SMILESN#CSc1ncnc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O2S/c11-6-18-10-8(15(16)17)9(12-7-13-10)14-4-2-1-3-5-14/h7H,1-5H2
InChIKeyDPFFNRSNDVYWFQ-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.95
Rot. Bonds3

About (5-nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate

(5-nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate (PubChem CID 162371690) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is (5-nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate.

Molecular Properties

Compound Name(5-nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate
PubChem CID162371690
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC Name(5-nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate
SMILESN#CSc1ncnc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O2S/c11-6-18-10-8(15(16)17)9(12-7-13-10)14-4-2-1-3-5-14/h7H,1-5H2
InChIKeyDPFFNRSNDVYWFQ-UHFFFAOYSA-N
XLogP1.95
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.95
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-(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
[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
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 (5-nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate?
The IUPAC name of (5-nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate (CID 162371690) is (5-nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate.
What is the SMILES notation for (5-nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate?
The canonical SMILES for (5-nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate is N#CSc1ncnc(N2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of (5-nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate?
The InChIKey is DPFFNRSNDVYWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S/c11-6-18-10-8(15(16)17)9(12-7-13-10)14-4-2-1-3-5-14/h7H,1-5H2.
What are the key properties of (5-nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate?
(5-nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate has a molecular weight of 265.30 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-6-piperidin-1-ylpyrimidin-4-yl) thiocyanate is sourced from PubChem (CID 162371690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).