5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile

C12H14N4O2S — CID 103472056

IUPAC5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile
SMILESN#Cc1cnc(NCC2CCSCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2S/c13-6-10-5-11(16(17)18)12(15-8-10)14-7-9-1-3-19-4-2-9/h5,8-9H,1-4,7H2,(H,14,15)
InChIKeyIUMSGZOYAPHDJU-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.42
Rot. Bonds4

About 5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile

5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile (PubChem CID 103472056) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile
PubChem CID103472056
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile
SMILESN#Cc1cnc(NCC2CCSCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2S/c13-6-10-5-11(16(17)18)12(15-8-10)14-7-9-1-3-19-4-2-9/h5,8-9H,1-4,7H2,(H,14,15)
InChIKeyIUMSGZOYAPHDJU-UHFFFAOYSA-N
XLogP2.42
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
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-(cyclobutylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471221
5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile
CID 170428144
3-nitro-4-(thian-4-ylmethylamino)benzonitrile
CID 115625273
6-(3-cyclopentylpropylamino)-5-nitropyridine-3-carbonitrile
CID 106013027
6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471345
6-[2-(1-methylpiperidin-4-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472122
6-(morpholin-3-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103549150
N-(cyclopropylmethyl)-3,5-dinitropyridin-2-amine
CID 22181365
6-[(1-cyanocyclopropyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 170427998
3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine
CID 122152938
2-nitro-5-(thian-4-ylmethylamino)benzonitrile
CID 104843805
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile?
The IUPAC name of 5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile (CID 103472056) is 5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile?
The canonical SMILES for 5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile is N#Cc1cnc(NCC2CCSCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile?
The InChIKey is IUMSGZOYAPHDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c13-6-10-5-11(16(17)18)12(15-8-10)14-7-9-1-3-19-4-2-9/h5,8-9H,1-4,7H2,(H,14,15).
What are the key properties of 5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile?
5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile has a molecular weight of 278.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 103472056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).