ethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one

C13H22N2OS — CID 143284305

IUPACethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one
SMILESCC.CC(C)C(=O)c1ccc(NCCS)nc1
InChIInChI=1S/C11H16N2OS.C2H6/c1-8(2)11(14)9-3-4-10(13-7-9)12-5-6-15;1-2/h3-4,7-8,15H,5-6H2,1-2H3,(H,12,13);1-2H3
InChIKeyOIKXMGYSTBATNE-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.29
Rot. Bonds5

About ethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one

ethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one (PubChem CID 143284305) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is ethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Nameethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one
PubChem CID143284305
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Nameethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one
SMILESCC.CC(C)C(=O)c1ccc(NCCS)nc1
InChIInChI=1S/C11H16N2OS.C2H6/c1-8(2)11(14)9-3-4-10(13-7-9)12-5-6-15;1-2/h3-4,7-8,15H,5-6H2,1-2H3,(H,12,13);1-2H3
InChIKeyOIKXMGYSTBATNE-UHFFFAOYSA-N
XLogP3.29
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.29
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

6-(4-methylpentylamino)pyridine-3-carboxylic acid
CID 63002439
2-methyl-1-[4-(2-sulfanylethylamino)pyrimidin-5-yl]propan-1-one
CID 143328123
2-methyl-1-[2-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one
CID 143284328
6-[2-(propan-2-ylamino)ethylamino]pyridine-3-carboxamide
CID 62663227
6-(5-methylhexylamino)pyridine-3-carboxamide
CID 79003295
6-(4-propan-2-yloxybutylamino)pyridine-3-carboxylic acid
CID 106003848
6-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-3-carboxamide
CID 79830819
6-(3-methoxypropylamino)-N-propan-2-ylpyridine-3-carboxamide
CID 109151323
4-[(E)-C-methyl-N-[[5-(2-methylpropanoyl)-2-pyridinyl]amino]carbonimidoyl]-N-propylbenzamide
CID 144842855
N-(2-methylbutyl)-6-(propylamino)pyridine-3-carboxamide
CID 62693585
N-[1-oxo-1-(propylamino)propan-2-yl]-6-(propylamino)pyridine-3-carboxamide
CID 62178002
N-propan-2-yl-N-propyl-6-(propylamino)pyridine-3-carboxamide
CID 62168280

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one?
The IUPAC name of ethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one (CID 143284305) is ethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one.
What is the SMILES notation for ethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one?
The canonical SMILES for ethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one is CC.CC(C)C(=O)c1ccc(NCCS)nc1.
What is the InChIKey of ethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one?
The InChIKey is OIKXMGYSTBATNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS.C2H6/c1-8(2)11(14)9-3-4-10(13-7-9)12-5-6-15;1-2/h3-4,7-8,15H,5-6H2,1-2H3,(H,12,13);1-2H3.
What are the key properties of ethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one?
ethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one has a molecular weight of 254.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 143284305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).