3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide

C12H17NOS — CID 83923458

IUPAC3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide
SMILESCc1cc(O)cc(C)c1C(C)CC(N)=S
InChIInChI=1S/C12H17NOS/c1-7-4-10(14)5-8(2)12(7)9(3)6-11(13)15/h4-5,9,14H,6H2,1-3H3,(H2,13,15)
InChIKeyZREYFDBEGVZOBW-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.79
Rot. Bonds3

About 3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide

3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide (PubChem CID 83923458) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide.

Molecular Properties

Compound Name3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide
PubChem CID83923458
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide
SMILESCc1cc(O)cc(C)c1C(C)CC(N)=S
InChIInChI=1S/C12H17NOS/c1-7-4-10(14)5-8(2)12(7)9(3)6-11(13)15/h4-5,9,14H,6H2,1-3H3,(H2,13,15)
InChIKeyZREYFDBEGVZOBW-UHFFFAOYSA-N
XLogP2.79
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-2,6-dimethylphenyl)butanethioamide
CID 83940097
3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
CID 83940223
3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide
CID 83940351
3-(2,3,6-trichlorophenyl)butanethioamide
CID 83925137
4-[(1S,2R)-2-amino-1-hydroxypropyl]-3,5-dimethylphenol
CID 131076622
4-butan-2-yl-3-chloro-5-methylphenol;ethane
CID 169182138
3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide
CID 83940846
4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol
CID 130682561
3-(4-propan-2-ylphenyl)butanethioamide
CID 83939082
3-(2-fluoro-4-methylphenyl)butanethioamide
CID 83925748
3-(2-bromo-4-methylphenyl)butanethioamide
CID 83924459
3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol
CID 170827987

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide?
The IUPAC name of 3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide (CID 83923458) is 3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide.
What is the SMILES notation for 3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide?
The canonical SMILES for 3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide is Cc1cc(O)cc(C)c1C(C)CC(N)=S.
What is the InChIKey of 3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide?
The InChIKey is ZREYFDBEGVZOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-7-4-10(14)5-8(2)12(7)9(3)6-11(13)15/h4-5,9,14H,6H2,1-3H3,(H2,13,15).
What are the key properties of 3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide?
3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide has a molecular weight of 223.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide is sourced from PubChem (CID 83923458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).