4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide

C16H25NOS — CID 83940355

IUPAC4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide
SMILESCCCOc1cc(C)c(CC(C)CC(N)=S)c(C)c1
InChIInChI=1S/C16H25NOS/c1-5-6-18-14-9-12(3)15(13(4)10-14)7-11(2)8-16(17)19/h9-11H,5-8H2,1-4H3,(H2,17,19)
InChIKeyHKGXKKLIOGPDBF-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.95
Rot. Bonds7

About 4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide

4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide (PubChem CID 83940355) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide.

Molecular Properties

Compound Name4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide
PubChem CID83940355
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide
SMILESCCCOc1cc(C)c(CC(C)CC(N)=S)c(C)c1
InChIInChI=1S/C16H25NOS/c1-5-6-18-14-9-12(3)15(13(4)10-14)7-11(2)8-16(17)19/h9-11H,5-8H2,1-4H3,(H2,17,19)
InChIKeyHKGXKKLIOGPDBF-UHFFFAOYSA-N
XLogP3.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.95
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-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide
CID 83939593
3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide
CID 83940351
4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide
CID 83940733
4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide
CID 83944175
4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide
CID 83937886
4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide
CID 83938481
3-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
CID 83940223
4-(4-ethoxy-2,6-dimethylphenyl)butanethioamide
CID 83940226
4-(4-ethoxyphenyl)-3-methylbutanethioamide
CID 83932215
3-(4-propoxyphenoxy)pentanethioamide
CID 43368833
2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
4-butoxy-2,6-dimethylbenzenethiol
CID 91655340

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide?
The IUPAC name of 4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide (CID 83940355) is 4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide.
What is the SMILES notation for 4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide?
The canonical SMILES for 4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide is CCCOc1cc(C)c(CC(C)CC(N)=S)c(C)c1.
What is the InChIKey of 4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide?
The InChIKey is HKGXKKLIOGPDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-5-6-18-14-9-12(3)15(13(4)10-14)7-11(2)8-16(17)19/h9-11H,5-8H2,1-4H3,(H2,17,19).
What are the key properties of 4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide?
4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide has a molecular weight of 279.45 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide is sourced from PubChem (CID 83940355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).