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

C13H17N5O2S — CID 23939867

IUPAC[6-(azocan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
SMILESCc1nc(SC#N)c([N+](=O)[O-])c(N2CCCCCCC2)n1
InChIInChI=1S/C13H17N5O2S/c1-10-15-12(17-7-5-3-2-4-6-8-17)11(18(19)20)13(16-10)21-9-14/h2-8H2,1H3
InChIKeyWGXYSWIPPDRALB-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.04
Rot. Bonds3

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

[6-(azocan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 23939867) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is [6-(azocan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[6-(azocan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID23939867
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name[6-(azocan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
SMILESCc1nc(SC#N)c([N+](=O)[O-])c(N2CCCCCCC2)n1
InChIInChI=1S/C13H17N5O2S/c1-10-15-12(17-7-5-3-2-4-6-8-17)11(18(19)20)13(16-10)21-9-14/h2-8H2,1H3
InChIKeyWGXYSWIPPDRALB-UHFFFAOYSA-N
XLogP3.04
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.04
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'}

Analyze [6-(azocan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(Diethylamino)-5-nitropyrimidin-4-yl] thiocyanate
CID 142762708
(6-Amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate
CID 142762715
[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
(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-(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

Frequently Asked Questions

What is the IUPAC name of [6-(azocan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [6-(azocan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate (CID 23939867) is [6-(azocan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [6-(azocan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [6-(azocan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate is Cc1nc(SC#N)c([N+](=O)[O-])c(N2CCCCCCC2)n1.
What is the InChIKey of [6-(azocan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is WGXYSWIPPDRALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-10-15-12(17-7-5-3-2-4-6-8-17)11(18(19)20)13(16-10)21-9-14/h2-8H2,1H3.
What are the key properties of [6-(azocan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
[6-(azocan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 307.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(azocan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 23939867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).