4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide

C15H22ClNOS — CID 83937886

IUPAC4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide
SMILESCCOc1cc(C)c(Cl)c(C)c1CC(C)CC(N)=S
InChIInChI=1S/C15H22ClNOS/c1-5-18-13-8-10(3)15(16)11(4)12(13)6-9(2)7-14(17)19/h8-9H,5-7H2,1-4H3,(H2,17,19)
InChIKeySLHVNLFDRKFZOA-UHFFFAOYSA-N
MW299.87 g/mol
LogP4.21
Rot. Bonds6

About 4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide

4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide (PubChem CID 83937886) has the molecular formula C15H22ClNOS and a molecular weight of 299.87 g/mol. Its IUPAC name is 4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide.

Molecular Properties

Compound Name4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide
PubChem CID83937886
Molecular FormulaC15H22ClNOS
Molecular Weight299.87 g/mol
Exact Mass299.11
IUPAC Name4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide
SMILESCCOc1cc(C)c(Cl)c(C)c1CC(C)CC(N)=S
InChIInChI=1S/C15H22ClNOS/c1-5-18-13-8-10(3)15(16)11(4)12(13)6-9(2)7-14(17)19/h8-9H,5-7H2,1-4H3,(H2,17,19)
InChIKeySLHVNLFDRKFZOA-UHFFFAOYSA-N
XLogP4.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 54.21
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
4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide
CID 83940733
5-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentan-2-amine
CID 83937893
4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide
CID 83940355
3-(4-ethoxy-2,5-dimethylphenyl)butanethioamide
CID 83940846
5-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentane-2,3-diol
CID 83937949
3-(3-chloro-6-ethoxy-2,4-dimethylphenyl)propan-1-amine
CID 82265297
2-[1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)propan-2-yl]-3-ethyloxirane
CID 83937936
4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)butan-1-amine
CID 83937899
3-chloro-6-ethoxy-2,4-dimethylaniline
CID 82053344
3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide
CID 83938122
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide
CID 83938004

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide?
The IUPAC name of 4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide (CID 83937886) is 4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide.
What is the SMILES notation for 4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide?
The canonical SMILES for 4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide is CCOc1cc(C)c(Cl)c(C)c1CC(C)CC(N)=S.
What is the InChIKey of 4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide?
The InChIKey is SLHVNLFDRKFZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNOS/c1-5-18-13-8-10(3)15(16)11(4)12(13)6-9(2)7-14(17)19/h8-9H,5-7H2,1-4H3,(H2,17,19).
What are the key properties of 4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide?
4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide has a molecular weight of 299.87 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide is sourced from PubChem (CID 83937886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).