4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide

C12H15Cl2NOS — CID 65249358

IUPAC4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide
SMILESCC(C)(CCOc1ccc(Cl)cc1Cl)C(N)=S
InChIInChI=1S/C12H15Cl2NOS/c1-12(2,11(15)17)5-6-16-10-4-3-8(13)7-9(10)14/h3-4,7H,5-6H2,1-2H3,(H2,15,17)
InChIKeyFBRGGHXPDJUBQT-UHFFFAOYSA-N
MW292.23 g/mol
LogP4.07
Rot. Bonds5

About 4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide

4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide (PubChem CID 65249358) has the molecular formula C12H15Cl2NOS and a molecular weight of 292.23 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide
PubChem CID65249358
Molecular FormulaC12H15Cl2NOS
Molecular Weight292.23 g/mol
Exact Mass291.03
IUPAC Name4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide
SMILESCC(C)(CCOc1ccc(Cl)cc1Cl)C(N)=S
InChIInChI=1S/C12H15Cl2NOS/c1-12(2,11(15)17)5-6-16-10-4-3-8(13)7-9(10)14/h3-4,7H,5-6H2,1-2H3,(H2,15,17)
InChIKeyFBRGGHXPDJUBQT-UHFFFAOYSA-N
XLogP4.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 54.07
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-(3-chloro-4-fluorophenoxy)-2,2-dimethylbutanethioamide
CID 65248120
4-(3,5-dichlorophenoxy)-2,2-dimethylbutanethioamide
CID 65248280
4-(2,4-dichlorophenoxy)-N,2-dimethylbutan-2-amine
CID 94693280
3-(2,4-dichlorophenoxy)-2,2-dimethylpropanamide
CID 82090673
5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82955460
4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 114323128
4-(2-chloro-4-fluorophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062624
4-(2-amino-4-chlorophenoxy)-2-methylbutan-2-ol
CID 79360783
6-(2,4-dichlorophenoxy)hexan-1-amine
CID 21467390
4-(4-tert-butylphenoxy)-2,2-dimethylbutanethioamide
CID 65247667
2-[2-(2,4-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide
CID 22680823
bis[2-(2,4-dichlorophenoxy)ethyl]-trihydroxy-λ5-phosphane
CID 67683107

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide (CID 65249358) is 4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide is CC(C)(CCOc1ccc(Cl)cc1Cl)C(N)=S.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide?
The InChIKey is FBRGGHXPDJUBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NOS/c1-12(2,11(15)17)5-6-16-10-4-3-8(13)7-9(10)14/h3-4,7H,5-6H2,1-2H3,(H2,15,17).
What are the key properties of 4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide?
4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide has a molecular weight of 292.23 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65249358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).