6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine

C13H16N4O2S — CID 80528406

IUPAC6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine
SMILESCC(C)(CNc1ccc([N+](=O)[O-])c(N)n1)c1cccs1
InChIInChI=1S/C13H16N4O2S/c1-13(2,10-4-3-7-20-10)8-15-11-6-5-9(17(18)19)12(14)16-11/h3-7H,8H2,1-2H3,(H3,14,15,16)
InChIKeyDEULKQXDVSCKQR-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.02
Rot. Bonds5

About 6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine

6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine (PubChem CID 80528406) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine
PubChem CID80528406
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine
SMILESCC(C)(CNc1ccc([N+](=O)[O-])c(N)n1)c1cccs1
InChIInChI=1S/C13H16N4O2S/c1-13(2,10-4-3-7-20-10)8-15-11-6-5-9(17(18)19)12(14)16-11/h3-7H,8H2,1-2H3,(H3,14,15,16)
InChIKeyDEULKQXDVSCKQR-UHFFFAOYSA-N
XLogP3.02
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.02
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

6-N-(2-methoxy-2-methylpropyl)-3-nitropyridine-2,6-diamine
CID 113450416
2-N-ethyl-6-N-(2-methyl-2-thiophen-2-ylpropyl)pyridine-2,6-diamine
CID 80852489
6-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106329524
1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine
CID 80526095
N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine
CID 78993099
6-N-butyl-3-nitropyridine-2,6-diamine
CID 79827989
N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 102770946
N-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78998840
3-nitro-6-N-octylpyridine-2,6-diamine
CID 110180521
6-N-[2-(dimethylamino)propyl]-3-nitropyridine-2,6-diamine
CID 79825900
2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 10083938
6-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 106040897

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine (CID 80528406) is 6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine is CC(C)(CNc1ccc([N+](=O)[O-])c(N)n1)c1cccs1.
What is the InChIKey of 6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine?
The InChIKey is DEULKQXDVSCKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-13(2,10-4-3-7-20-10)8-15-11-6-5-9(17(18)19)12(14)16-11/h3-7H,8H2,1-2H3,(H3,14,15,16).
What are the key properties of 6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine?
6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine has a molecular weight of 292.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80528406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).