2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide

C12H15F3N2O2S — CID 79877115

IUPAC2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC(C)OCCOc1nc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C12H15F3N2O2S/c1-7(2)18-5-6-19-11-8(10(16)20)3-4-9(17-11)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H2,16,20)
InChIKeyGNHSGYIRVWMQGM-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.54
Rot. Bonds6

About 2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79877115) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79877115
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC(C)OCCOc1nc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C12H15F3N2O2S/c1-7(2)18-5-6-19-11-8(10(16)20)3-4-9(17-11)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H2,16,20)
InChIKeyGNHSGYIRVWMQGM-UHFFFAOYSA-N
XLogP2.54
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79877115) is 2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide is CC(C)OCCOc1nc(C(F)(F)F)ccc1C(N)=S.
What is the InChIKey of 2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is GNHSGYIRVWMQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-7(2)18-5-6-19-11-8(10(16)20)3-4-9(17-11)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H2,16,20).
What are the key properties of 2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 308.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79877115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).