2-(2-tert-butyl-6-methylphenoxy)ethanethioamide

C13H19NOS — CID 7745474

IUPAC2-(2-tert-butyl-6-methylphenoxy)ethanethioamide
SMILESCc1cccc(C(C)(C)C)c1OCC(N)=S
InChIInChI=1S/C13H19NOS/c1-9-6-5-7-10(13(2,3)4)12(9)15-8-11(14)16/h5-7H,8H2,1-4H3,(H2,14,16)
InChIKeyWFRYOSNTKUUVQK-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.96
Rot. Bonds3

About 2-(2-tert-butyl-6-methylphenoxy)ethanethioamide

2-(2-tert-butyl-6-methylphenoxy)ethanethioamide (PubChem CID 7745474) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-(2-tert-butyl-6-methylphenoxy)ethanethioamide.

Molecular Properties

Compound Name2-(2-tert-butyl-6-methylphenoxy)ethanethioamide
PubChem CID7745474
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-(2-tert-butyl-6-methylphenoxy)ethanethioamide
SMILESCc1cccc(C(C)(C)C)c1OCC(N)=S
InChIInChI=1S/C13H19NOS/c1-9-6-5-7-10(13(2,3)4)12(9)15-8-11(14)16/h5-7H,8H2,1-4H3,(H2,14,16)
InChIKeyWFRYOSNTKUUVQK-UHFFFAOYSA-N
XLogP2.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.96
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-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22682916
[4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine
CID 20991673
4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile
CID 22688350
2,2-dimethyl-3-(2-methylphenoxy)propanethioamide
CID 82080504
1-tert-butyl-3-methyl-2-(4-methylphenoxy)benzene
CID 135062316
(2S)-2-amino-2-(2-methoxy-3-methylphenyl)propan-1-ol
CID 131076413
1-tert-butyl-2-(2-tert-butyl-6-methylphenyl)-3-methylbenzene;ethane
CID 157489586
(2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine
CID 28750060
2-[4-(2-tert-butyl-6-methylphenoxy)phenyl]ethanamine
CID 22687337
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]oxyacetamide
CID 112550753
2-(2-tert-butyl-6-methylphenoxy)propanenitrile
CID 22688506
1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium
CID 2296483

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-6-methylphenoxy)ethanethioamide?
The IUPAC name of 2-(2-tert-butyl-6-methylphenoxy)ethanethioamide (CID 7745474) is 2-(2-tert-butyl-6-methylphenoxy)ethanethioamide.
What is the SMILES notation for 2-(2-tert-butyl-6-methylphenoxy)ethanethioamide?
The canonical SMILES for 2-(2-tert-butyl-6-methylphenoxy)ethanethioamide is Cc1cccc(C(C)(C)C)c1OCC(N)=S.
What is the InChIKey of 2-(2-tert-butyl-6-methylphenoxy)ethanethioamide?
The InChIKey is WFRYOSNTKUUVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-9-6-5-7-10(13(2,3)4)12(9)15-8-11(14)16/h5-7H,8H2,1-4H3,(H2,14,16).
What are the key properties of 2-(2-tert-butyl-6-methylphenoxy)ethanethioamide?
2-(2-tert-butyl-6-methylphenoxy)ethanethioamide has a molecular weight of 237.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-6-methylphenoxy)ethanethioamide is sourced from PubChem (CID 7745474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).