2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile

C9H10N4O2S — CID 60677777

IUPAC2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile
SMILESCSCCNc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C9H10N4O2S/c1-16-3-2-11-9-7(5-10)4-8(6-12-9)13(14)15/h4,6H,2-3H2,1H3,(H,11,12)
InChIKeyWVAWHPUXOCHYNE-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.64
Rot. Bonds5

About 2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile

2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile (PubChem CID 60677777) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile
PubChem CID60677777
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile
SMILESCSCCNc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C9H10N4O2S/c1-16-3-2-11-9-7(5-10)4-8(6-12-9)13(14)15/h4,6H,2-3H2,1H3,(H,11,12)
InChIKeyWVAWHPUXOCHYNE-UHFFFAOYSA-N
XLogP1.64
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile
CID 104925608
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile
CID 115620988
2-(4-hydroxypentylamino)-5-nitropyridine-3-carbonitrile
CID 107269311
2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103858554
2-(2-aminopropylamino)-5-nitropyridine-3-carbonitrile
CID 63732552
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
CID 102913997
2-[(3-cyano-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83203409
3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide
CID 61064039
2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 62099217
2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527
3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine
CID 103679906

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile (CID 60677777) is 2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile is CSCCNc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile?
The InChIKey is WVAWHPUXOCHYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-16-3-2-11-9-7(5-10)4-8(6-12-9)13(14)15/h4,6H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile?
2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile has a molecular weight of 238.27 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 60677777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).