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

C11H16N4O2S — CID 80852430

IUPAC3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine
SMILESNc1ccc([N+](=O)[O-])c(NCC2CCCCS2)n1
InChIInChI=1S/C11H16N4O2S/c12-10-5-4-9(15(16)17)11(14-10)13-7-8-3-1-2-6-18-8/h4-5,8H,1-3,6-7H2,(H3,12,13,14)
InChIKeyLBDRVCXPUIOVTG-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.27
Rot. Bonds4

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

3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine (PubChem CID 80852430) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine
PubChem CID80852430
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine
SMILESNc1ccc([N+](=O)[O-])c(NCC2CCCCS2)n1
InChIInChI=1S/C11H16N4O2S/c12-10-5-4-9(15(16)17)11(14-10)13-7-8-3-1-2-6-18-8/h4-5,8H,1-3,6-7H2,(H3,12,13,14)
InChIKeyLBDRVCXPUIOVTG-UHFFFAOYSA-N
XLogP2.27
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.27
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

methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate
CID 114404332
3-nitro-2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyridine-2,6-diamine
CID 80849081
1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine
CID 103080025
6-N-(thian-2-ylmethyl)pyridine-2,6-diamine
CID 80646834
2-[(6-amino-3-nitro-2-pyridinyl)amino]cyclohexan-1-ol
CID 80827019
3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine
CID 80612568
8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine
CID 83067049
3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 82848365
3-nitro-4-(thian-2-ylmethylamino)benzoic acid
CID 80599823
5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile
CID 80612340
3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol
CID 80850691
4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline
CID 80613225

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine?
The IUPAC name of 3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine (CID 80852430) is 3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine.
What is the SMILES notation for 3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine?
The canonical SMILES for 3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine is Nc1ccc([N+](=O)[O-])c(NCC2CCCCS2)n1.
What is the InChIKey of 3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine?
The InChIKey is LBDRVCXPUIOVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c12-10-5-4-9(15(16)17)11(14-10)13-7-8-3-1-2-6-18-8/h4-5,8H,1-3,6-7H2,(H3,12,13,14).
What are the key properties of 3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine?
3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine has a molecular weight of 268.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine is sourced from PubChem (CID 80852430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).