2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

C15H22N2OS — CID 43303092

IUPAC2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1cc(N)ccc1SCC(=O)N1CCC(C)CC1
InChIInChI=1S/C15H22N2OS/c1-11-5-7-17(8-6-11)15(18)10-19-14-4-3-13(16)9-12(14)2/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyKUYFNPSOYRUWTL-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.93
Rot. Bonds3

About 2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 43303092) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID43303092
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1cc(N)ccc1SCC(=O)N1CCC(C)CC1
InChIInChI=1S/C15H22N2OS/c1-11-5-7-17(8-6-11)15(18)10-19-14-4-3-13(16)9-12(14)2/h3-4,9,11H,5-8,10,16H2,1-2H3
InChIKeyKUYFNPSOYRUWTL-UHFFFAOYSA-N
XLogP2.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.93
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-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 82841647
2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957029
4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 80554904
2-(4-amino-2-methoxyphenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 79827123
1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119560859
2-(4-amino-2-fluorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 43303794
2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 82841279
2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029886
2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43303800
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
2-(5-amino-2-methylphenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 79141867

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (CID 43303092) is 2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is Cc1cc(N)ccc1SCC(=O)N1CCC(C)CC1.
What is the InChIKey of 2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is KUYFNPSOYRUWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-11-5-7-17(8-6-11)15(18)10-19-14-4-3-13(16)9-12(14)2/h3-4,9,11H,5-8,10,16H2,1-2H3.
What are the key properties of 2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 278.42 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 43303092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).