2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile

C9H11N3OS — CID 82507869

IUPAC2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(=O)[nH]c(SCCN)c1C#N
InChIInChI=1S/C9H11N3OS/c1-6-4-8(13)12-9(7(6)5-11)14-3-2-10/h4H,2-3,10H2,1H3,(H,12,13)
InChIKeyOUGXHCLGWBYXKU-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.61
Rot. Bonds3

About 2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile

2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile (PubChem CID 82507869) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
PubChem CID82507869
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(=O)[nH]c(SCCN)c1C#N
InChIInChI=1S/C9H11N3OS/c1-6-4-8(13)12-9(7(6)5-11)14-3-2-10/h4H,2-3,10H2,1H3,(H,12,13)
InChIKeyOUGXHCLGWBYXKU-UHFFFAOYSA-N
XLogP0.61
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile
CID 2726104
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 8012127
5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 148741337
3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate
CID 3667173
2-hydroxy-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 159463245
3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid
CID 158563189
2-(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)propanedinitrile
CID 593433
4-amino-5-methyl-2-methylsulfanyl-7-oxo-8H-1,8-naphthyridine-3-carbonitrile
CID 139236400
3-[(3,5-dicyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]propanoic acid
CID 135197648
lithium;2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetic acid;ethyl 2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-2,2-difluoroacetate;ethyl 2,2-difluoro-2-iodoacetate;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;hydroxide
CID 162055590
6-ethyl-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 10630830
ethyl 5-cyano-4-methyl-6-sulfanylidene-1H-pyridine-2-carboxylate
CID 825243

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile (CID 82507869) is 2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile is Cc1cc(=O)[nH]c(SCCN)c1C#N.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is OUGXHCLGWBYXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-6-4-8(13)12-9(7(6)5-11)14-3-2-10/h4H,2-3,10H2,1H3,(H,12,13).
What are the key properties of 2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile?
2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 209.27 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 82507869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).