2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid

C14H20N2O2S — CID 106429356

IUPAC2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid
SMILESC=CCSCCNc1cc(C(=O)O)cc(C(C)C)n1
InChIInChI=1S/C14H20N2O2S/c1-4-6-19-7-5-15-13-9-11(14(17)18)8-12(16-13)10(2)3/h4,8-10H,1,5-7H2,2-3H3,(H,15,16)(H,17,18)
InChIKeyJSTMLFHEOCVCLW-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.23
Rot. Bonds8

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

2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid (PubChem CID 106429356) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid
PubChem CID106429356
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid
SMILESC=CCSCCNc1cc(C(=O)O)cc(C(C)C)n1
InChIInChI=1S/C14H20N2O2S/c1-4-6-19-7-5-15-13-9-11(14(17)18)8-12(16-13)10(2)3/h4,8-10H,1,5-7H2,2-3H3,(H,15,16)(H,17,18)
InChIKeyJSTMLFHEOCVCLW-UHFFFAOYSA-N
XLogP3.23
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.23
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-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid
CID 106429401
2-(2-methylsulfinylethylamino)-6-propan-2-ylpyridine-4-carboxylic acid
CID 113480059
2-(2-methoxypropylamino)-6-propan-2-ylpyridine-4-carboxylic acid
CID 102698553
2-[2-(dimethylamino)propylamino]-6-propan-2-ylpyridine-4-carboxylic acid
CID 113380228
2-(1,3-dihydroxypropan-2-ylamino)-6-propan-2-ylpyridine-4-carboxylic acid
CID 113380303
2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-6-propan-2-ylpyridine-4-carboxylic acid
CID 106034851
4-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 106429317
3-chloro-6-(2-prop-2-enylsulfanylethylamino)pyridine-2-carboxylic acid
CID 106429326
2-(3-methylbutan-2-ylamino)-6-propan-2-ylpyridine-4-carboxylic acid
CID 113380101
3-fluoro-4-methyl-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426857
2-[[1-(dimethylamino)cyclobutyl]methylamino]-6-propan-2-ylpyridine-4-carboxylic acid
CID 105418612
2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid
CID 106429382

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid (CID 106429356) is 2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid is C=CCSCCNc1cc(C(=O)O)cc(C(C)C)n1.
What is the InChIKey of 2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid?
The InChIKey is JSTMLFHEOCVCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-4-6-19-7-5-15-13-9-11(14(17)18)8-12(16-13)10(2)3/h4,8-10H,1,5-7H2,2-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid?
2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid has a molecular weight of 280.39 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 106429356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).