6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine

C11H16N4O2S — CID 103065315

IUPAC6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine
SMILESCCNc1ccc([N+](=O)[O-])c(NC2CCSC2)n1
InChIInChI=1S/C11H16N4O2S/c1-2-12-10-4-3-9(15(16)17)11(14-10)13-8-5-6-18-7-8/h3-4,8H,2,5-7H2,1H3,(H2,12,13,14)
InChIKeyYCGGEZVEYUTDHG-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.34
Rot. Bonds5

About 6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine

6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine (PubChem CID 103065315) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine
PubChem CID103065315
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine
SMILESCCNc1ccc([N+](=O)[O-])c(NC2CCSC2)n1
InChIInChI=1S/C11H16N4O2S/c1-2-12-10-4-3-9(15(16)17)11(14-10)13-8-5-6-18-7-8/h3-4,8H,2,5-7H2,1H3,(H2,12,13,14)
InChIKeyYCGGEZVEYUTDHG-UHFFFAOYSA-N
XLogP2.34
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-cyclooctyl-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80771600
6-methyl-5-nitro-N-(thiolan-3-yl)pyridin-2-amine
CID 103764759
2-N-(4-methylcyclohexyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80771612
2-N-(cyclopentylmethyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80783377
1-cyclopropyl-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]ethanol
CID 80830213
6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine
CID 107298880
3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol
CID 114632983
6-N-ethyl-3-nitro-2-N-propan-2-ylpyridine-2,6-diamine
CID 80765185
2-N-(2-cyclohexylethyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80774924
6-N-ethyl-2-N-(1-methylcyclopropyl)-3-nitropyridine-2,6-diamine
CID 113486256
6-N-ethyl-2-N-[(1-methylpiperidin-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80790831
3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 106138108

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine?
The IUPAC name of 6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine (CID 103065315) is 6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine.
What is the SMILES notation for 6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine?
The canonical SMILES for 6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine is CCNc1ccc([N+](=O)[O-])c(NC2CCSC2)n1.
What is the InChIKey of 6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine?
The InChIKey is YCGGEZVEYUTDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-2-12-10-4-3-9(15(16)17)11(14-10)13-8-5-6-18-7-8/h3-4,8H,2,5-7H2,1H3,(H2,12,13,14).
What are the key properties of 6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine?
6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine has a molecular weight of 268.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine is sourced from PubChem (CID 103065315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).