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

C12H16N4O2S — CID 104925608

IUPAC2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile
SMILESCSCCCCCNc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H16N4O2S/c1-19-6-4-2-3-5-14-12-10(8-13)7-11(9-15-12)16(17)18/h7,9H,2-6H2,1H3,(H,14,15)
InChIKeyMVZYBJPORUNBHC-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.81
Rot. Bonds8

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

2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile (PubChem CID 104925608) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile
PubChem CID104925608
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile
SMILESCSCCCCCNc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H16N4O2S/c1-19-6-4-2-3-5-14-12-10(8-13)7-11(9-15-12)16(17)18/h7,9H,2-6H2,1H3,(H,14,15)
InChIKeyMVZYBJPORUNBHC-UHFFFAOYSA-N
XLogP2.81
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.81
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'}

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Related Compounds

2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile
CID 60677777
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
3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine
CID 103679906
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-cyclohexyloxyethylamino)-5-nitropyridine-3-carbonitrile
CID 62198247
2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 62099217

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile (CID 104925608) is 2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile is CSCCCCCNc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile?
The InChIKey is MVZYBJPORUNBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-19-6-4-2-3-5-14-12-10(8-13)7-11(9-15-12)16(17)18/h7,9H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile?
2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile has a molecular weight of 280.35 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 104925608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).