1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone

C11H16N2OS — CID 104612845

IUPAC1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone
SMILESCSCCNc1ccc(N)c(C(C)=O)c1
InChIInChI=1S/C11H16N2OS/c1-8(14)10-7-9(3-4-11(10)12)13-5-6-15-2/h3-4,7,13H,5-6,12H2,1-2H3
InChIKeyYLZZIPIUAUDLQT-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.25
Rot. Bonds5

About 1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone

1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone (PubChem CID 104612845) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone
PubChem CID104612845
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone
SMILESCSCCNc1ccc(N)c(C(C)=O)c1
InChIInChI=1S/C11H16N2OS/c1-8(14)10-7-9(3-4-11(10)12)13-5-6-15-2/h3-4,7,13H,5-6,12H2,1-2H3
InChIKeyYLZZIPIUAUDLQT-UHFFFAOYSA-N
XLogP2.25
TPSA55.12 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 ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-5-[2-(trifluoromethylsulfanyl)ethylamino]phenyl]ethanone
CID 114187363
4-(3-acetyl-4-aminoanilino)butanamide
CID 113432981
1-[2-amino-5-(3-methylbutylamino)phenyl]ethanone
CID 104612208
3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea
CID 104613081
1-[2-amino-5-(2-methylpropylamino)phenyl]ethanone
CID 104612186
1-[2-amino-5-(3-methylbut-2-enylamino)phenyl]ethanone
CID 106182377
3-(3-acetyl-4-aminoanilino)-N-cyclopropylpropanamide
CID 104612970
2-(3-acetyl-4-aminoanilino)-N,N-diethylacetamide
CID 104613106
1-[2-amino-4-(2-hydroxyethylamino)phenyl]ethanone
CID 104528257
5-(2-acetamidoethylamino)-2-aminobenzamide
CID 61306771
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749
1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone
CID 113433041

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone (CID 104612845) is 1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone is CSCCNc1ccc(N)c(C(C)=O)c1.
What is the InChIKey of 1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone?
The InChIKey is YLZZIPIUAUDLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-8(14)10-7-9(3-4-11(10)12)13-5-6-15-2/h3-4,7,13H,5-6,12H2,1-2H3.
What are the key properties of 1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone?
1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone has a molecular weight of 224.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(2-methylsulfanylethylamino)phenyl]ethanone is sourced from PubChem (CID 104612845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).