2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone

C15H22N2OS — CID 79142739

IUPAC2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
SMILESCc1ccc(N)c(SCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H22N2OS/c1-12-6-7-13(16)14(10-12)19-11-15(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11,16H2,1H3
InChIKeyNJUDCLVDDIITBM-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.07
Rot. Bonds3

About 2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone

2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone (PubChem CID 79142739) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
PubChem CID79142739
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
SMILESCc1ccc(N)c(SCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H22N2OS/c1-12-6-7-13(16)14(10-12)19-11-15(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11,16H2,1H3
InChIKeyNJUDCLVDDIITBM-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
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-(2-amino-5-methylphenyl)sulfanyl-1-morpholin-4-ylethanone
CID 79143140
2-(2-amino-5-ethoxyphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 79526927
2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone
CID 43304171
2-(2-amino-5-methylphenyl)sulfanylacetamide
CID 79142056
2-(2-amino-5-methylphenyl)-1-pyrrolidin-1-ylethanone
CID 99991735
2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 79144580
2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43303800
2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43306100
(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120220
2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 79148611
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone
CID 43299913
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone (CID 79142739) is 2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone is Cc1ccc(N)c(SCC(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone?
The InChIKey is NJUDCLVDDIITBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-12-6-7-13(16)14(10-12)19-11-15(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11,16H2,1H3.
What are the key properties of 2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone?
2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone has a molecular weight of 278.42 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 79142739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).