3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide

C11H13F2NOS — CID 82085774

IUPAC3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide
SMILESCC(C)(COc1ccc(F)cc1F)C(N)=S
InChIInChI=1S/C11H13F2NOS/c1-11(2,10(14)16)6-15-9-4-3-7(12)5-8(9)13/h3-5H,6H2,1-2H3,(H2,14,16)
InChIKeySNZGXYVNTAXDCT-UHFFFAOYSA-N
MW245.29 g/mol
LogP2.66
Rot. Bonds4

About 3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide

3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide (PubChem CID 82085774) has the molecular formula C11H13F2NOS and a molecular weight of 245.29 g/mol. Its IUPAC name is 3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide.

Molecular Properties

Compound Name3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide
PubChem CID82085774
Molecular FormulaC11H13F2NOS
Molecular Weight245.29 g/mol
Exact Mass245.07
IUPAC Name3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide
SMILESCC(C)(COc1ccc(F)cc1F)C(N)=S
InChIInChI=1S/C11H13F2NOS/c1-11(2,10(14)16)6-15-9-4-3-7(12)5-8(9)13/h3-5H,6H2,1-2H3,(H2,14,16)
InChIKeySNZGXYVNTAXDCT-UHFFFAOYSA-N
XLogP2.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.66
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-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide
CID 82083934
1-(2,4-difluorophenoxy)-N,2-dimethylpropan-2-amine
CID 82126938
2,2-dimethyl-3-(2-methylphenoxy)propanethioamide
CID 82080504
4-(2,4-difluorophenoxy)-2-methylbutan-2-ol
CID 79360243
[4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea
CID 169358959
1-[2-(2,4-difluorophenoxy)-1,1-difluoroethoxy]-2,4-difluorobenzene
CID 130313798
3-(2,4-difluorophenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
CID 79627540
3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid
CID 79623200
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
ethane;1-ethoxy-2,4-difluorobenzene
CID 142043713
1-tert-butyl-2-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752181
1-(2-amino-5-fluorophenoxy)-2-methylpropan-2-ol
CID 67395856

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide?
The IUPAC name of 3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide (CID 82085774) is 3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide.
What is the SMILES notation for 3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide?
The canonical SMILES for 3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide is CC(C)(COc1ccc(F)cc1F)C(N)=S.
What is the InChIKey of 3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide?
The InChIKey is SNZGXYVNTAXDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NOS/c1-11(2,10(14)16)6-15-9-4-3-7(12)5-8(9)13/h3-5H,6H2,1-2H3,(H2,14,16).
What are the key properties of 3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide?
3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide has a molecular weight of 245.29 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide is sourced from PubChem (CID 82085774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).