2,2-dimethyl-3-(2-methylphenoxy)propanethioamide

C12H17NOS — CID 82080504

IUPAC2,2-dimethyl-3-(2-methylphenoxy)propanethioamide
SMILESCc1ccccc1OCC(C)(C)C(N)=S
InChIInChI=1S/C12H17NOS/c1-9-6-4-5-7-10(9)14-8-12(2,3)11(13)15/h4-7H,8H2,1-3H3,(H2,13,15)
InChIKeyIIEDTXRCNYKALR-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.69
Rot. Bonds4

About 2,2-dimethyl-3-(2-methylphenoxy)propanethioamide

2,2-dimethyl-3-(2-methylphenoxy)propanethioamide (PubChem CID 82080504) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methylphenoxy)propanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methylphenoxy)propanethioamide
PubChem CID82080504
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2,2-dimethyl-3-(2-methylphenoxy)propanethioamide
SMILESCc1ccccc1OCC(C)(C)C(N)=S
InChIInChI=1S/C12H17NOS/c1-9-6-4-5-7-10(9)14-8-12(2,3)11(13)15/h4-7H,8H2,1-3H3,(H2,13,15)
InChIKeyIIEDTXRCNYKALR-UHFFFAOYSA-N
XLogP2.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.69
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-5-(2-methylphenoxy)pentanethioamide
CID 65259553
3-(2,4-dimethylphenoxy)-2,2-dimethylpropanethioamide
CID 82083934
ethane;2-methyl-1-(2-methylphenoxy)propan-2-ol
CID 177208153
1-methyl-2-(2,2,3,3-tetramethylbutoxy)benzene
CID 158477998
3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide
CID 82085774
5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide
CID 65259761
(Z)-1-(2-methylphenoxy)but-2-en-2-amine
CID 167112053
N,2-dimethyl-1-(2-methylphenoxy)propan-2-amine
CID 82125739
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22682916
4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide
CID 65248067
2-methyl-3-(2-methylphenoxy)-2-(propan-2-ylamino)propan-1-ol
CID 64802104
1-amino-2-cyclopropyl-3-(2-methylphenoxy)propan-2-ol
CID 64814214

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methylphenoxy)propanethioamide?
The IUPAC name of 2,2-dimethyl-3-(2-methylphenoxy)propanethioamide (CID 82080504) is 2,2-dimethyl-3-(2-methylphenoxy)propanethioamide.
What is the SMILES notation for 2,2-dimethyl-3-(2-methylphenoxy)propanethioamide?
The canonical SMILES for 2,2-dimethyl-3-(2-methylphenoxy)propanethioamide is Cc1ccccc1OCC(C)(C)C(N)=S.
What is the InChIKey of 2,2-dimethyl-3-(2-methylphenoxy)propanethioamide?
The InChIKey is IIEDTXRCNYKALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-9-6-4-5-7-10(9)14-8-12(2,3)11(13)15/h4-7H,8H2,1-3H3,(H2,13,15).
What are the key properties of 2,2-dimethyl-3-(2-methylphenoxy)propanethioamide?
2,2-dimethyl-3-(2-methylphenoxy)propanethioamide has a molecular weight of 223.34 g/mol, XLogP of 2.69, 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-methylphenoxy)propanethioamide is sourced from PubChem (CID 82080504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).