4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide

C14H21NO3S — CID 65249307

IUPAC4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide
SMILESCOc1cccc(OC)c1OCCC(C)(C)C(N)=S
InChIInChI=1S/C14H21NO3S/c1-14(2,13(15)19)8-9-18-12-10(16-3)6-5-7-11(12)17-4/h5-7H,8-9H2,1-4H3,(H2,15,19)
InChIKeyNYJBWUXJZIMMGQ-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.79
Rot. Bonds7

About 4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide

4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide (PubChem CID 65249307) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide
PubChem CID65249307
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide
SMILESCOc1cccc(OC)c1OCCC(C)(C)C(N)=S
InChIInChI=1S/C14H21NO3S/c1-14(2,13(15)19)8-9-18-12-10(16-3)6-5-7-11(12)17-4/h5-7H,8-9H2,1-4H3,(H2,15,19)
InChIKeyNYJBWUXJZIMMGQ-UHFFFAOYSA-N
XLogP2.79
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dimethoxyphenoxy)-2-methylbutan-2-amine
CID 28917828
4-(2,6-dimethoxyphenoxy)butanethioamide
CID 24696993
4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide
CID 65248067
5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide
CID 65259761
4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide
CID 65247667
2,2-dimethyl-4-(4-methylphenoxy)butanethioamide
CID 65248723
2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide
CID 65259553
3-(2,6-dimethoxyphenoxy)propan-1-amine
CID 14025832
4-(2,6-dimethoxyphenoxy)-2-methyl-2-(propylamino)butan-1-ol
CID 64803042
2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide
CID 65247944
[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]methanol
CID 64567950
[3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]methanamine
CID 64552071

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide?
The IUPAC name of 4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide (CID 65249307) is 4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide is COc1cccc(OC)c1OCCC(C)(C)C(N)=S.
What is the InChIKey of 4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide?
The InChIKey is NYJBWUXJZIMMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-14(2,13(15)19)8-9-18-12-10(16-3)6-5-7-11(12)17-4/h5-7H,8-9H2,1-4H3,(H2,15,19).
What are the key properties of 4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide?
4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide has a molecular weight of 283.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65249307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).