2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one

C11H16N2OS — CID 143284328

IUPAC2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one
SMILESCC(C)C(=O)c1cccnc1NCCS
InChIInChI=1S/C11H16N2OS/c1-8(2)10(14)9-4-3-5-12-11(9)13-6-7-15/h3-5,8,15H,6-7H2,1-2H3,(H,12,13)
InChIKeyYWSIPOMKJPLWIM-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.26
Rot. Bonds5

About 2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one

2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one (PubChem CID 143284328) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one
PubChem CID143284328
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one
SMILESCC(C)C(=O)c1cccnc1NCCS
InChIInChI=1S/C11H16N2OS/c1-8(2)10(14)9-4-3-5-12-11(9)13-6-7-15/h3-5,8,15H,6-7H2,1-2H3,(H,12,13)
InChIKeyYWSIPOMKJPLWIM-UHFFFAOYSA-N
XLogP2.26
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[4-(2-sulfanylethylamino)pyrimidin-5-yl]propan-1-one
CID 143328123
2-(3-aminobutylamino)pyridine-3-carboxamide
CID 63251486
2-methyl-1-(2-propan-2-yl-3-pyridinyl)propan-1-one
CID 176935005
2-(propylamino)pyridine-3-carboxylate
CID 22068597
2-(butylamino)pyridine-3-carboxamide
CID 29031037
2-[3-(dimethylamino)propylamino]pyridine-3-carboxamide
CID 29033562
1-[2-(3-methoxyanilino)-3-pyridinyl]-2-methylpropan-1-one
CID 54313685
N-methyl-N-(3-methylbutan-2-yl)-2-(propylamino)pyridine-3-carboxamide
CID 62168547
N-(2-propan-2-yloxyethyl)-2-(propylamino)pyridine-3-carboxamide
CID 104765522
ethyl 2-(4-hydroxypentylamino)pyridine-3-carboxylate
CID 107269211
ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate
CID 113494066
2-(hexylamino)pyridine-3-carboxylic acid
CID 14222051

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one?
The IUPAC name of 2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one (CID 143284328) is 2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one is CC(C)C(=O)c1cccnc1NCCS.
What is the InChIKey of 2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one?
The InChIKey is YWSIPOMKJPLWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-8(2)10(14)9-4-3-5-12-11(9)13-6-7-15/h3-5,8,15H,6-7H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one?
2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one has a molecular weight of 224.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 143284328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).