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

C12H15N5O2S — CID 162650749

IUPAC[6-(azepan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
SMILESCc1nc(SC#N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C12H15N5O2S/c1-9-14-11(16-6-4-2-3-5-7-16)10(17(18)19)12(15-9)20-8-13/h2-7H2,1H3
InChIKeyZJOWGMOLAWMDSY-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.65
Rot. Bonds3

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

[6-(azepan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate (PubChem CID 162650749) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is [6-(azepan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name[6-(azepan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
PubChem CID162650749
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name[6-(azepan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
SMILESCc1nc(SC#N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C12H15N5O2S/c1-9-14-11(16-6-4-2-3-5-7-16)10(17(18)19)12(15-9)20-8-13/h2-7H2,1H3
InChIKeyZJOWGMOLAWMDSY-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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
(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-(azepan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The IUPAC name of [6-(azepan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate (CID 162650749) is [6-(azepan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate.
What is the SMILES notation for [6-(azepan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The canonical SMILES for [6-(azepan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate is Cc1nc(SC#N)c([N+](=O)[O-])c(N2CCCCCC2)n1.
What is the InChIKey of [6-(azepan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
The InChIKey is ZJOWGMOLAWMDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-9-14-11(16-6-4-2-3-5-7-16)10(17(18)19)12(15-9)20-8-13/h2-7H2,1H3.
What are the key properties of [6-(azepan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate?
[6-(azepan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate has a molecular weight of 293.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(azepan-1-yl)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 162650749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).