2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid

C12H16N2O2S — CID 106429401

IUPAC2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid
SMILESC=CCSCCNc1cc(C(=O)O)cc(C)n1
InChIInChI=1S/C12H16N2O2S/c1-3-5-17-6-4-13-11-8-10(12(15)16)7-9(2)14-11/h3,7-8H,1,4-6H2,2H3,(H,13,14)(H,15,16)
InChIKeyNFOLATPYYSTDPK-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.42
Rot. Bonds7

About 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid

2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid (PubChem CID 106429401) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid
PubChem CID106429401
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid
SMILESC=CCSCCNc1cc(C(=O)O)cc(C)n1
InChIInChI=1S/C12H16N2O2S/c1-3-5-17-6-4-13-11-8-10(12(15)16)7-9(2)14-11/h3,7-8H,1,4-6H2,2H3,(H,13,14)(H,15,16)
InChIKeyNFOLATPYYSTDPK-UHFFFAOYSA-N
XLogP2.42
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid
CID 106429356
2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile
CID 106428618
4-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 106429317
2-[2-(2-methoxyethoxy)ethylamino]-6-methylpyridine-4-carboxylic acid
CID 113378613
6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
CID 114187837
2-[2-(cyclopropanecarbonylamino)ethylamino]-6-methylpyridine-4-carboxylic acid
CID 113481392
3-fluoro-4-methyl-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426857
2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid
CID 106429382
2-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-6-methylpyridine-4-carboxylic acid
CID 106278034
2-methyl-6-[3-[methyl(propan-2-yl)amino]propylamino]pyridine-4-carboxylic acid
CID 114139075
2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid
CID 113380277
5-methyl-N-(2-prop-2-enylsulfanylethyl)pyridazin-3-amine
CID 106430263

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid (CID 106429401) is 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid is C=CCSCCNc1cc(C(=O)O)cc(C)n1.
What is the InChIKey of 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid?
The InChIKey is NFOLATPYYSTDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-5-17-6-4-13-11-8-10(12(15)16)7-9(2)14-11/h3,7-8H,1,4-6H2,2H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid?
2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid has a molecular weight of 252.34 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 106429401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).