2,2-dimethyl-4-(4-methylphenoxy)butanethioamide

C13H19NOS — CID 65248723

IUPAC2,2-dimethyl-4-(4-methylphenoxy)butanethioamide
SMILESCc1ccc(OCCC(C)(C)C(N)=S)cc1
InChIInChI=1S/C13H19NOS/c1-10-4-6-11(7-5-10)15-9-8-13(2,3)12(14)16/h4-7H,8-9H2,1-3H3,(H2,14,16)
InChIKeyWERVYAJKVCHPCE-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.08
Rot. Bonds5

About 2,2-dimethyl-4-(4-methylphenoxy)butanethioamide

2,2-dimethyl-4-(4-methylphenoxy)butanethioamide (PubChem CID 65248723) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-methylphenoxy)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-methylphenoxy)butanethioamide
PubChem CID65248723
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2,2-dimethyl-4-(4-methylphenoxy)butanethioamide
SMILESCc1ccc(OCCC(C)(C)C(N)=S)cc1
InChIInChI=1S/C13H19NOS/c1-10-4-6-11(7-5-10)15-9-8-13(2,3)12(14)16/h4-7H,8-9H2,1-3H3,(H2,14,16)
InChIKeyWERVYAJKVCHPCE-UHFFFAOYSA-N
XLogP3.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.08
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

4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide
CID 65247667
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-(4-methylphenoxy)ethyl carbamodithioate
CID 2294136
2,2-dimethyl-5-naphthalen-2-yloxypentanethioamide
CID 65259756
2-(4-methylphenoxy)ethanethioamide
CID 7745454
4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide
CID 65249307
4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide
CID 65248067
4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide
CID 65249358
2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide
CID 65247023

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-methylphenoxy)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(4-methylphenoxy)butanethioamide (CID 65248723) is 2,2-dimethyl-4-(4-methylphenoxy)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(4-methylphenoxy)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(4-methylphenoxy)butanethioamide is Cc1ccc(OCCC(C)(C)C(N)=S)cc1.
What is the InChIKey of 2,2-dimethyl-4-(4-methylphenoxy)butanethioamide?
The InChIKey is WERVYAJKVCHPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10-4-6-11(7-5-10)15-9-8-13(2,3)12(14)16/h4-7H,8-9H2,1-3H3,(H2,14,16).
What are the key properties of 2,2-dimethyl-4-(4-methylphenoxy)butanethioamide?
2,2-dimethyl-4-(4-methylphenoxy)butanethioamide has a molecular weight of 237.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-methylphenoxy)butanethioamide is sourced from PubChem (CID 65248723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).