3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one

C14H20N2OS — CID 104502088

IUPAC3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one
SMILESCC(CC(=O)N1CCSCC1)c1ccc(N)cc1
InChIInChI=1S/C14H20N2OS/c1-11(12-2-4-13(15)5-3-12)10-14(17)16-6-8-18-9-7-16/h2-5,11H,6-10,15H2,1H3
InChIKeyGXPFTWKBYOPGCC-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.34
Rot. Bonds3

About 3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one

3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one (PubChem CID 104502088) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one
PubChem CID104502088
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one
SMILESCC(CC(=O)N1CCSCC1)c1ccc(N)cc1
InChIInChI=1S/C14H20N2OS/c1-11(12-2-4-13(15)5-3-12)10-14(17)16-6-8-18-9-7-16/h2-5,11H,6-10,15H2,1H3
InChIKeyGXPFTWKBYOPGCC-UHFFFAOYSA-N
XLogP2.34
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.34
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

3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 104502206
3-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 104502582
3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 104502086
3-(4-aminophenyl)-1-(4-ethylpiperidin-1-yl)butan-1-one
CID 104502322
3-(4-aminophenyl)-1-(4-methylazepan-1-yl)butan-1-one
CID 104502625
3-(4-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
CID 107404347
3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one
CID 107220455
3-(4-aminophenyl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103355948
1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 104502591
3-amino-1-thiomorpholin-4-ylbutan-1-one
CID 60835990
3-(4-aminophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
CID 104502977
4-[3-(4-aminophenyl)butanoyl]morpholine-2-carboxylic acid
CID 104502499

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one (CID 104502088) is 3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one is CC(CC(=O)N1CCSCC1)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one?
The InChIKey is GXPFTWKBYOPGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-11(12-2-4-13(15)5-3-12)10-14(17)16-6-8-18-9-7-16/h2-5,11H,6-10,15H2,1H3.
What are the key properties of 3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one?
3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one has a molecular weight of 264.39 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one is sourced from PubChem (CID 104502088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).