2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide

C12H16F3N3OS — CID 107479877

IUPAC2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(N(CCO)CC(F)(F)F)n1
InChIInChI=1S/C12H16F3N3OS/c1-7-5-8(2)17-11(9(7)10(16)20)18(3-4-19)6-12(13,14)15/h5,19H,3-4,6H2,1-2H3,(H2,16,20)
InChIKeyXDZWEEHFQMWARI-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.69
Rot. Bonds5

About 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide

2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 107479877) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide
PubChem CID107479877
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC Name2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(N(CCO)CC(F)(F)F)n1
InChIInChI=1S/C12H16F3N3OS/c1-7-5-8(2)17-11(9(7)10(16)20)18(3-4-19)6-12(13,14)15/h5,19H,3-4,6H2,1-2H3,(H2,16,20)
InChIKeyXDZWEEHFQMWARI-UHFFFAOYSA-N
XLogP1.69
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-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

Related Compounds

2-(diethylamino)-4,6-dimethylpyridine-3-carbothioamide
CID 61177282
2-[2-hydroxyethyl(propyl)amino]-4,6-dimethylpyridine-3-carboximidamide
CID 61424883
2-[1-hydroxypropan-2-yl(methyl)amino]-4,6-dimethylpyridine-3-carbothioamide
CID 113426031
3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 107479884
2-[(2-hydrazinyl-6-methylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107495437
2-[(3-methylpyrazin-2-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484362
2-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-propan-2-ylamino]acetamide
CID 54989057
2-[ethyl(thiophen-2-ylmethyl)amino]-4,6-dimethylpyridine-3-carbothioamide
CID 61437514
methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate
CID 55001700
2-[(6-amino-2-methylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107495365
2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide
CID 61175772
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484584

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide (CID 107479877) is 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(N(CCO)CC(F)(F)F)n1.
What is the InChIKey of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is XDZWEEHFQMWARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c1-7-5-8(2)17-11(9(7)10(16)20)18(3-4-19)6-12(13,14)15/h5,19H,3-4,6H2,1-2H3,(H2,16,20).
What are the key properties of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide?
2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 307.34 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 107479877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).