3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide

C11H14F3N3S — CID 62894793

IUPAC3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide
SMILESCCN(Cc1cccnc1C(N)=S)CC(F)(F)F
InChIInChI=1S/C11H14F3N3S/c1-2-17(7-11(12,13)14)6-8-4-3-5-16-9(8)10(15)18/h3-5H,2,6-7H2,1H3,(H2,15,18)
InChIKeyKJFPRLKOECFYIA-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.10
Rot. Bonds5

About 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide

3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide (PubChem CID 62894793) has the molecular formula C11H14F3N3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide
PubChem CID62894793
Molecular FormulaC11H14F3N3S
Molecular Weight277.31 g/mol
Exact Mass277.09
IUPAC Name3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide
SMILESCCN(Cc1cccnc1C(N)=S)CC(F)(F)F
InChIInChI=1S/C11H14F3N3S/c1-2-17(7-11(12,13)14)6-8-4-3-5-16-9(8)10(15)18/h3-5H,2,6-7H2,1H3,(H2,15,18)
InChIKeyKJFPRLKOECFYIA-UHFFFAOYSA-N
XLogP2.10
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carboxylic acid
CID 63068298
3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
CID 55128126
3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide
CID 55128366
3-(diethylaminomethyl)pyridine-2-carboximidamide
CID 62895902
3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 102666186
3-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 62894279
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 55011184
2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 55010997
2-chloro-6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 112553506
2-bromo-6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82982350
3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide
CID 62894960
3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide
CID 62893957

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide (CID 62894793) is 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide is CCN(Cc1cccnc1C(N)=S)CC(F)(F)F.
What is the InChIKey of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide?
The InChIKey is KJFPRLKOECFYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3S/c1-2-17(7-11(12,13)14)6-8-4-3-5-16-9(8)10(15)18/h3-5H,2,6-7H2,1H3,(H2,15,18).
What are the key properties of 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide?
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide has a molecular weight of 277.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 62894793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).