3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate

C7H5N2OS- — CID 3667173

IUPAC3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate
SMILESCc1cc(=O)[nH]c([S-])c1C#N
InChIInChI=1S/C7H6N2OS/c1-4-2-6(10)9-7(11)5(4)3-8/h2H,1H3,(H2,9,10,11)/p-1
InChIKeyQNEWVOYCROIYKG-UHFFFAOYSA-M
MW165.20 g/mol
LogP0.46
Rot. Bonds

About 3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate

3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate (PubChem CID 3667173) has the molecular formula C7H5N2OS- and a molecular weight of 165.20 g/mol. Its IUPAC name is 3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate.

Molecular Properties

Compound Name3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate
PubChem CID3667173
Molecular FormulaC7H5N2OS-
Molecular Weight165.20 g/mol
Exact Mass165.01
IUPAC Name3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate
SMILESCc1cc(=O)[nH]c([S-])c1C#N
InChIInChI=1S/C7H6N2OS/c1-4-2-6(10)9-7(11)5(4)3-8/h2H,1H3,(H2,9,10,11)/p-1
InChIKeyQNEWVOYCROIYKG-UHFFFAOYSA-M
XLogP0.46
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 159463245
4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile
CID 2726104
2-(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)propanedinitrile
CID 593433
2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 82507869
4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;morpholine
CID 11847247
6-ethyl-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 10630830
2-hydroxy-6-oxo-1H-pyridine-3,4-dicarbonitrile
CID 121227406
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 8012127
4-amino-5-methyl-2-methylsulfanyl-7-oxo-8H-1,8-naphthyridine-3-carbonitrile
CID 139236400
4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 676510
4-amino-2-(dimethylamino)-6-oxo-1H-pyridine-3-carbonitrile
CID 165451117
2-(5-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)acetic acid
CID 83877909

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate?
The IUPAC name of 3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate (CID 3667173) is 3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate.
What is the SMILES notation for 3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate?
The canonical SMILES for 3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate is Cc1cc(=O)[nH]c([S-])c1C#N.
What is the InChIKey of 3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate?
The InChIKey is QNEWVOYCROIYKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2OS/c1-4-2-6(10)9-7(11)5(4)3-8/h2H,1H3,(H2,9,10,11)/p-1.
What are the key properties of 3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate?
3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate has a molecular weight of 165.20 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate is sourced from PubChem (CID 3667173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).