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

C14H21NOS — CID 83940223

IUPAC3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
SMILESCCOc1cc(C)c(C(C)CC(N)=S)c(C)c1
InChIInChI=1S/C14H21NOS/c1-5-16-12-6-9(2)14(10(3)7-12)11(4)8-13(15)17/h6-7,11H,5,8H2,1-4H3,(H2,15,17)
InChIKeyRONBJBAZHLVBSW-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.48
Rot. Bonds5

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

3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide (PubChem CID 83940223) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide.

Molecular Properties

Compound Name3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
PubChem CID83940223
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
SMILESCCOc1cc(C)c(C(C)CC(N)=S)c(C)c1
InChIInChI=1S/C14H21NOS/c1-5-16-12-6-9(2)14(10(3)7-12)11(4)8-13(15)17/h6-7,11H,5,8H2,1-4H3,(H2,15,17)
InChIKeyRONBJBAZHLVBSW-UHFFFAOYSA-N
XLogP3.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.48
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

3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide
CID 83940351
3-(4-methoxy-2,6-dimethylphenyl)butanethioamide
CID 83940097
3-(4-ethoxy-2,6-dimethylphenyl)butanoic acid
CID 83958958
3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide
CID 83923458
3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide
CID 83940846
4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
CID 83940226
4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide
CID 83940355
3-(4,5-diethoxy-2-fluorophenyl)butanethioamide
CID 83923104
3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide
CID 83934342
4-(4-ethoxyphenyl)-3-methylbutanethioamide
CID 83932215
(4-butan-2-yl-3,5-dimethylphenyl) acetate
CID 158728022
4-(4-ethoxy-2,6-dimethylphenyl)-1-piperazin-1-ylpentan-1-one
CID 83940218

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide?
The IUPAC name of 3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide (CID 83940223) is 3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide.
What is the SMILES notation for 3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide?
The canonical SMILES for 3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide is CCOc1cc(C)c(C(C)CC(N)=S)c(C)c1.
What is the InChIKey of 3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide?
The InChIKey is RONBJBAZHLVBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-5-16-12-6-9(2)14(10(3)7-12)11(4)8-13(15)17/h6-7,11H,5,8H2,1-4H3,(H2,15,17).
What are the key properties of 3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide?
3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide has a molecular weight of 251.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide is sourced from PubChem (CID 83940223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).