6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine

C11H16N4O2S — CID 107298880

IUPAC6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(NCC2CCSC2)n1
InChIInChI=1S/C11H16N4O2S/c1-12-10-3-2-9(15(16)17)11(14-10)13-6-8-4-5-18-7-8/h2-3,8H,4-7H2,1H3,(H2,12,13,14)
InChIKeyMBAKNKBQSIGKMF-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.20
Rot. Bonds5

About 6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine

6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine (PubChem CID 107298880) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine
PubChem CID107298880
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(NCC2CCSC2)n1
InChIInChI=1S/C11H16N4O2S/c1-12-10-3-2-9(15(16)17)11(14-10)13-6-8-4-5-18-7-8/h2-3,8H,4-7H2,1H3,(H2,12,13,14)
InChIKeyMBAKNKBQSIGKMF-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
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

3-[[[6-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]cyclohexan-1-ol
CID 106138420
2-N-(2-cyclopropylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80846872
2-N-(2-cyclopentylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80790451
2-N-(2-cyclohexylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80791889
2-N-(cyclopentylmethyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80783377
6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine
CID 103065315
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
2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile
CID 107296227
N-[(1-ethylpiperidin-4-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 80901669
6-N-methyl-3-nitro-2-N-(5,5,5-trifluoropentyl)pyridine-2,6-diamine
CID 115523197
N-[2-methyl-1-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]propan-2-yl]methanesulfonamide
CID 80818699

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine?
The IUPAC name of 6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine (CID 107298880) is 6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine.
What is the SMILES notation for 6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine?
The canonical SMILES for 6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine is CNc1ccc([N+](=O)[O-])c(NCC2CCSC2)n1.
What is the InChIKey of 6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine?
The InChIKey is MBAKNKBQSIGKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-12-10-3-2-9(15(16)17)11(14-10)13-6-8-4-5-18-7-8/h2-3,8H,4-7H2,1H3,(H2,12,13,14).
What are the key properties of 6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine?
6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine has a molecular weight of 268.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-3-nitro-2-N-(thiolan-3-ylmethyl)pyridine-2,6-diamine is sourced from PubChem (CID 107298880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).