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

C14H21NOS — CID 83940226

IUPAC4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
SMILESCCOc1cc(C)c(CCCC(N)=S)c(C)c1
InChIInChI=1S/C14H21NOS/c1-4-16-12-8-10(2)13(11(3)9-12)6-5-7-14(15)17/h8-9H,4-7H2,1-3H3,(H2,15,17)
InChIKeyIIESFYZWSOSWTO-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.31
Rot. Bonds6

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

4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide (PubChem CID 83940226) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide.

Molecular Properties

Compound Name4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
PubChem CID83940226
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
SMILESCCOc1cc(C)c(CCCC(N)=S)c(C)c1
InChIInChI=1S/C14H21NOS/c1-4-16-12-8-10(2)13(11(3)9-12)6-5-7-14(15)17/h8-9H,4-7H2,1-3H3,(H2,15,17)
InChIKeyIIESFYZWSOSWTO-UHFFFAOYSA-N
XLogP3.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.31
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-methoxy-2,6-dimethylphenyl)butanethioamide
CID 83940100
3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
CID 83940223
2-but-3-enyl-5-ethoxy-1,3-dimethylbenzene
CID 83940244
2-[2-(4-ethoxy-2,6-dimethylphenyl)ethyl]propane-1,3-diamine
CID 83940184
4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide
CID 83940355
2-[1-(4-ethoxy-2,6-dimethylphenyl)propan-2-yl]propane-1,3-diamine
CID 83940188
3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide
CID 83939838
5-(2,4,6-trimethylphenoxy)pentanethioamide
CID 54966598
4-(4-ethoxyphenoxy)-2-methylbenzenecarbothioamide
CID 81277177
4-(5-methyl-2-propoxyphenyl)butanethioamide
CID 83933530
ethyl 3-(4-ethyl-3,5-dimethylphenoxy)propanoate
CID 156857056
4-(4-propylphenyl)butanethioamide
CID 83921539

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide?
The IUPAC name of 4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide (CID 83940226) is 4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide.
What is the SMILES notation for 4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide?
The canonical SMILES for 4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide is CCOc1cc(C)c(CCCC(N)=S)c(C)c1.
What is the InChIKey of 4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide?
The InChIKey is IIESFYZWSOSWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-4-16-12-8-10(2)13(11(3)9-12)6-5-7-14(15)17/h8-9H,4-7H2,1-3H3,(H2,15,17).
What are the key properties of 4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide?
4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide has a molecular weight of 251.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide is sourced from PubChem (CID 83940226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).