4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide

C16H25NOS — CID 65247667

IUPAC4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide
SMILESCC(C)(CCOc1ccc(C(C)(C)C)cc1)C(N)=S
InChIInChI=1S/C16H25NOS/c1-15(2,3)12-6-8-13(9-7-12)18-11-10-16(4,5)14(17)19/h6-9H,10-11H2,1-5H3,(H2,17,19)
InChIKeyQMSQPYXYFOVKLU-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.07
Rot. Bonds5

About 4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide

4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide (PubChem CID 65247667) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide
PubChem CID65247667
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide
SMILESCC(C)(CCOc1ccc(C(C)(C)C)cc1)C(N)=S
InChIInChI=1S/C16H25NOS/c1-15(2,3)12-6-8-13(9-7-12)18-11-10-16(4,5)14(17)19/h6-9H,10-11H2,1-5H3,(H2,17,19)
InChIKeyQMSQPYXYFOVKLU-UHFFFAOYSA-N
XLogP4.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-(4-methylphenoxy)butanethioamide
CID 65248723
2,2-dimethyl-4-(4-propylphenoxy)butanethioamide
CID 65247685
4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide
CID 65248280
4-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide
CID 65248120
2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide
CID 65247944
2-amino-4-(4-tert-butylphenoxy)-2-methylbutan-1-ol
CID 64802066
4-(4-tert-butylphenoxy)butanamide
CID 82041345
2,2-dimethyl-5-naphthalen-2-yloxypentanethioamide
CID 65259756
4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide
CID 65249307
4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide
CID 65248067
4-(4-tert-butylphenoxy)-N'-hydroxybutanimidamide
CID 43185444
4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide
CID 65249358

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide (CID 65247667) is 4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide is CC(C)(CCOc1ccc(C(C)(C)C)cc1)C(N)=S.
What is the InChIKey of 4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide?
The InChIKey is QMSQPYXYFOVKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-15(2,3)12-6-8-13(9-7-12)18-11-10-16(4,5)14(17)19/h6-9H,10-11H2,1-5H3,(H2,17,19).
What are the key properties of 4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide?
4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide has a molecular weight of 279.45 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65247667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).