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

C13H19NOS — CID 82083934

IUPAC3-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide
SMILESCc1ccc(OCC(C)(C)C(N)=S)c(C)c1
InChIInChI=1S/C13H19NOS/c1-9-5-6-11(10(2)7-9)15-8-13(3,4)12(14)16/h5-7H,8H2,1-4H3,(H2,14,16)
InChIKeyGCKBIAXJGZFNGH-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.99
Rot. Bonds4

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

3-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide (PubChem CID 82083934) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide
PubChem CID82083934
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide
SMILESCc1ccc(OCC(C)(C)C(N)=S)c(C)c1
InChIInChI=1S/C13H19NOS/c1-9-5-6-11(10(2)7-9)15-8-13(3,4)12(14)16/h5-7H,8H2,1-4H3,(H2,14,16)
InChIKeyGCKBIAXJGZFNGH-UHFFFAOYSA-N
XLogP2.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.99
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

2,2-dimethyl-3-(2-methylphenoxy)propanethioamide
CID 82080504
2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide
CID 82087771
1-(2,2-difluoropropoxy)-2,4-dimethylbenzene
CID 121391034
3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide
CID 82085774
1-[2-(2,4-dimethylphenoxy)ethoxy]-2-methylpropan-2-amine
CID 82354127
1-(2,4-dimethylphenoxy)-3-(ethylamino)-2-methylpropan-2-ol
CID 66336681
5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992906
N-tert-butyl-2-(2,4-dimethylphenoxy)acetamide
CID 965412
ethyl 3-(2,5-dimethylphenoxy)-2,2-dimethylpropanoate
CID 146594255
2-(cyclopropylamino)-3-(2,4-dimethylphenoxy)-2-methylpropan-1-ol
CID 64803684
bis(2,4-dimethylphenoxy)methanethione
CID 134916963
1-(fluoromethoxy)-2,4-dimethylbenzene
CID 58637499

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide?
The IUPAC name of 3-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide (CID 82083934) is 3-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide.
What is the SMILES notation for 3-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide?
The canonical SMILES for 3-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide is Cc1ccc(OCC(C)(C)C(N)=S)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide?
The InChIKey is GCKBIAXJGZFNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-9-5-6-11(10(2)7-9)15-8-13(3,4)12(14)16/h5-7H,8H2,1-4H3,(H2,14,16).
What are the key properties of 3-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide?
3-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide has a molecular weight of 237.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide is sourced from PubChem (CID 82083934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).