5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile

C12H14N4O2S — CID 80612340

IUPAC5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1NCC1CCCCS1
InChIInChI=1S/C12H14N4O2S/c13-6-9-5-10(16(17)18)7-14-12(9)15-8-11-3-1-2-4-19-11/h5,7,11H,1-4,8H2,(H,14,15)
InChIKeyQDOYTHDHCNSKNM-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.56
Rot. Bonds4

About 5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile

5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile (PubChem CID 80612340) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile
PubChem CID80612340
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1NCC1CCCCS1
InChIInChI=1S/C12H14N4O2S/c13-6-9-5-10(16(17)18)7-14-12(9)15-8-11-3-1-2-4-19-11/h5,7,11H,1-4,8H2,(H,14,15)
InChIKeyQDOYTHDHCNSKNM-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
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

3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine
CID 80612568
5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine
CID 80586665
2-(2-cyclohexyloxyethylamino)-5-nitropyridine-3-carbonitrile
CID 62198247
5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile
CID 129488556
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
2-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-cyclopropylacetamide
CID 60678014
2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile
CID 115620988
5-nitro-2-(1,3-thiazol-5-ylmethylamino)pyridine-3-carbonitrile
CID 113428816
2-[(2,2-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile
CID 79869946
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
CID 102913997
2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527
2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile
CID 60677777

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile?
The IUPAC name of 5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile (CID 80612340) is 5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile?
The canonical SMILES for 5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cnc1NCC1CCCCS1.
What is the InChIKey of 5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile?
The InChIKey is QDOYTHDHCNSKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c13-6-9-5-10(16(17)18)7-14-12(9)15-8-11-3-1-2-4-19-11/h5,7,11H,1-4,8H2,(H,14,15).
What are the key properties of 5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile?
5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile has a molecular weight of 278.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 80612340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).