2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide

C14H21NOS — CID 82087771

IUPAC2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide
SMILESCc1cc(C)c(OCC(C)(C)C(N)=S)c(C)c1
InChIInChI=1S/C14H21NOS/c1-9-6-10(2)12(11(3)7-9)16-8-14(4,5)13(15)17/h6-7H,8H2,1-5H3,(H2,15,17)
InChIKeyKAIKNDWOIQMMMK-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.30
Rot. Bonds4

About 2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide

2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide (PubChem CID 82087771) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide
PubChem CID82087771
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide
SMILESCc1cc(C)c(OCC(C)(C)C(N)=S)c(C)c1
InChIInChI=1S/C14H21NOS/c1-9-6-10(2)12(11(3)7-9)16-8-14(4,5)13(15)17/h6-7H,8H2,1-5H3,(H2,15,17)
InChIKeyKAIKNDWOIQMMMK-UHFFFAOYSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.30
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
2,2-dimethyl-3-(2-methylphenoxy)propanethioamide
CID 82080504
5-(2,4,6-trimethylphenoxy)pentanethioamide
CID 54966598
2-methyl-4-(2,4,6-trimethylphenoxy)butan-2-ol
CID 79360580
3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide
CID 82085774
3,3-dimethyl-1-(2,4,6-trimethylphenoxy)butan-2-amine
CID 61220683
N'-amino-2-(2,4,6-trimethylphenoxy)ethanimidamide
CID 116820383
methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate
CID 79622459
4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471912
4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide
CID 79355474
2-(2,4,6-trimethylphenoxy)ethanimidamide;hydrochloride
CID 134110059
1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol
CID 121215502

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide?
The IUPAC name of 2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide (CID 82087771) is 2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide.
What is the SMILES notation for 2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide?
The canonical SMILES for 2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide is Cc1cc(C)c(OCC(C)(C)C(N)=S)c(C)c1.
What is the InChIKey of 2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide?
The InChIKey is KAIKNDWOIQMMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-9-6-10(2)12(11(3)7-9)16-8-14(4,5)13(15)17/h6-7H,8H2,1-5H3,(H2,15,17).
What are the key properties of 2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide?
2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide has a molecular weight of 251.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,4,6-trimethylphenoxy)propanethioamide is sourced from PubChem (CID 82087771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).