2-(1-ethylsulfanylpropan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid

C13H20N2O2S — CID 113499124

IUPAC2-(1-ethylsulfanylpropan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCSCC(C)Nc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C13H20N2O2S/c1-5-18-7-10(4)15-12-11(13(16)17)8(2)6-9(3)14-12/h6,10H,5,7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyQMHSAUFNTQYJLB-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.95
Rot. Bonds6

About 2-(1-ethylsulfanylpropan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid

2-(1-ethylsulfanylpropan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 113499124) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(1-ethylsulfanylpropan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-ethylsulfanylpropan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID113499124
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(1-ethylsulfanylpropan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCSCC(C)Nc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C13H20N2O2S/c1-5-18-7-10(4)15-12-11(13(16)17)8(2)6-9(3)14-12/h6,10H,5,7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyQMHSAUFNTQYJLB-UHFFFAOYSA-N
XLogP2.95
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfanylpropan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-(1-ethylsulfanylpropan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid (CID 113499124) is 2-(1-ethylsulfanylpropan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1-ethylsulfanylpropan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(1-ethylsulfanylpropan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid is CCSCC(C)Nc1nc(C)cc(C)c1C(=O)O.
What is the InChIKey of 2-(1-ethylsulfanylpropan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is QMHSAUFNTQYJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-5-18-7-10(4)15-12-11(13(16)17)8(2)6-9(3)14-12/h6,10H,5,7H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1-ethylsulfanylpropan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid?
2-(1-ethylsulfanylpropan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfanylpropan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 113499124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).