3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide

C14H21NOS — CID 83940846

IUPAC3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide
SMILESCCOc1cc(C)c(C(C)CC(N)=S)cc1C
InChIInChI=1S/C14H21NOS/c1-5-16-13-7-9(2)12(6-11(13)4)10(3)8-14(15)17/h6-7,10H,5,8H2,1-4H3,(H2,15,17)
InChIKeyIMTAGRWFYBAXOZ-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.48
Rot. Bonds5

About 3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide

3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide (PubChem CID 83940846) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide.

Molecular Properties

Compound Name3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide
PubChem CID83940846
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide
SMILESCCOc1cc(C)c(C(C)CC(N)=S)cc1C
InChIInChI=1S/C14H21NOS/c1-5-16-13-7-9(2)12(6-11(13)4)10(3)8-14(15)17/h6-7,10H,5,8H2,1-4H3,(H2,15,17)
InChIKeyIMTAGRWFYBAXOZ-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-(4,5-diethoxy-2-fluorophenyl)butanethioamide
CID 83923104
1-amino-4-(4-ethoxy-2,5-dimethylphenyl)pentan-2-ol
CID 83940901
3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
CID 83940223
4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxybutanamide
CID 112510492
4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide
CID 83937886
1-(4-ethoxy-2,5-dimethylphenyl)ethane-1,2-diol
CID 82284052
3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide
CID 83934342
5-(4-ethoxy-2,3,6-trimethylphenyl)hexan-2-amine
CID 83939473
1-(4-ethoxy-2,5-dimethylphenyl)-2-(ethylamino)propan-1-ol
CID 112512601
1-(4-ethoxy-2,5-dimethylphenyl)-2-(propan-2-ylamino)ethanol
CID 112510507
2-[1-(4-ethoxy-2,5-dimethylphenyl)ethoxy]acetic acid
CID 112514673
3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide
CID 83940351

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide?
The IUPAC name of 3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide (CID 83940846) is 3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide.
What is the SMILES notation for 3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide?
The canonical SMILES for 3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide is CCOc1cc(C)c(C(C)CC(N)=S)cc1C.
What is the InChIKey of 3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide?
The InChIKey is IMTAGRWFYBAXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-5-16-13-7-9(2)12(6-11(13)4)10(3)8-14(15)17/h6-7,10H,5,8H2,1-4H3,(H2,15,17).
What are the key properties of 3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide?
3-(4-ethoxy-2,5-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-2,5-dimethylphenyl)butanethioamide is sourced from PubChem (CID 83940846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).