2-(3-methoxy-3-methylbutoxy)-4-methylpyridine-3-carbothioamide

C13H20N2O2S — CID 106665717

IUPAC2-(3-methoxy-3-methylbutoxy)-4-methylpyridine-3-carbothioamide
SMILESCOC(C)(C)CCOc1nccc(C)c1C(N)=S
InChIInChI=1S/C13H20N2O2S/c1-9-5-7-15-12(10(9)11(14)18)17-8-6-13(2,3)16-4/h5,7H,6,8H2,1-4H3,(H2,14,18)
InChIKeyTXAFFTKXVIIZID-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.22
Rot. Bonds6

About 2-(3-methoxy-3-methylbutoxy)-4-methylpyridine-3-carbothioamide

2-(3-methoxy-3-methylbutoxy)-4-methylpyridine-3-carbothioamide (PubChem CID 106665717) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbutoxy)-4-methylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbutoxy)-4-methylpyridine-3-carbothioamide
PubChem CID106665717
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(3-methoxy-3-methylbutoxy)-4-methylpyridine-3-carbothioamide
SMILESCOC(C)(C)CCOc1nccc(C)c1C(N)=S
InChIInChI=1S/C13H20N2O2S/c1-9-5-7-15-12(10(9)11(14)18)17-8-6-13(2,3)16-4/h5,7H,6,8H2,1-4H3,(H2,14,18)
InChIKeyTXAFFTKXVIIZID-UHFFFAOYSA-N
XLogP2.22
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-2-(3-methoxy-3-methylbutoxy)pyridine-4-carboxylate
CID 106666343
[3-fluoro-2-(3-methoxy-3-methylbutoxy)-4-pyridinyl]methanol
CID 106666373
3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile
CID 107059221
N'-hydroxy-2-[2-(2-methoxyethoxy)ethoxy]-4-methylpyridine-3-carboximidamide
CID 104562166
2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine-3-carbothioamide
CID 114341090
3-(3-methoxy-3-methylbutoxy)-5,6-dimethylpyridazine-4-carboximidamide
CID 106665853
3-bromo-2-(3,3-dimethylbutoxy)-4-methylpyridine
CID 106878042
5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid
CID 106666355
4-methyl-2-(5,5,5-trifluoropentylamino)pyridine-3-carbothioamide
CID 115519906
2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide
CID 115407203
4-(3-methoxy-3-methylbutoxy)-3,5-dimethylaniline
CID 103032538
4-(3-methoxy-3-methylbutoxy)-6-propoxypyrimidin-5-amine
CID 106664845

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylbutoxy)-4-methylpyridine-3-carbothioamide?
The IUPAC name of 2-(3-methoxy-3-methylbutoxy)-4-methylpyridine-3-carbothioamide (CID 106665717) is 2-(3-methoxy-3-methylbutoxy)-4-methylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(3-methoxy-3-methylbutoxy)-4-methylpyridine-3-carbothioamide?
The canonical SMILES for 2-(3-methoxy-3-methylbutoxy)-4-methylpyridine-3-carbothioamide is COC(C)(C)CCOc1nccc(C)c1C(N)=S.
What is the InChIKey of 2-(3-methoxy-3-methylbutoxy)-4-methylpyridine-3-carbothioamide?
The InChIKey is TXAFFTKXVIIZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-5-7-15-12(10(9)11(14)18)17-8-6-13(2,3)16-4/h5,7H,6,8H2,1-4H3,(H2,14,18).
What are the key properties of 2-(3-methoxy-3-methylbutoxy)-4-methylpyridine-3-carbothioamide?
2-(3-methoxy-3-methylbutoxy)-4-methylpyridine-3-carbothioamide has a molecular weight of 268.38 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbutoxy)-4-methylpyridine-3-carbothioamide is sourced from PubChem (CID 106665717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).