2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone

C16H24N2OS — CID 79141867

IUPAC2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCc1ccc(N)cc1SCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C16H24N2OS/c1-11-7-8-14(17)9-15(11)20-10-16(19)18-12(2)5-4-6-13(18)3/h7-9,12-13H,4-6,10,17H2,1-3H3
InChIKeyLYEAXQBEUHUBAK-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.46
Rot. Bonds3

About 2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone

2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 79141867) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
PubChem CID79141867
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCc1ccc(N)cc1SCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C16H24N2OS/c1-11-7-8-14(17)9-15(11)20-10-16(19)18-12(2)5-4-6-13(18)3/h7-9,12-13H,4-6,10,17H2,1-3H3
InChIKeyLYEAXQBEUHUBAK-UHFFFAOYSA-N
XLogP3.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 79141608
2-(5-amino-2-methylphenyl)sulfanyl-N-cycloheptylacetamide
CID 79141959
2-(2,5-dichlorophenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3497749
2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 112786259
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355289
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355287
2-(4-aminophenyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 16784397
2-(3-aminophenyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 43831264
2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63763939
2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 43303092
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2350585
2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2351345

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone (CID 79141867) is 2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone is Cc1ccc(N)cc1SCC(=O)N1C(C)CCCC1C.
What is the InChIKey of 2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The InChIKey is LYEAXQBEUHUBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-11-7-8-14(17)9-15(11)20-10-16(19)18-12(2)5-4-6-13(18)3/h7-9,12-13H,4-6,10,17H2,1-3H3.
What are the key properties of 2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone?
2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 292.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 79141867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).