4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide

C16H18FN3S — CID 81060052

IUPAC4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide
SMILESCCN(c1ccccc1F)c1cc(C)nc(C)c1C(N)=S
InChIInChI=1S/C16H18FN3S/c1-4-20(13-8-6-5-7-12(13)17)14-9-10(2)19-11(3)15(14)16(18)21/h5-9H,4H2,1-3H3,(H2,18,21)
InChIKeyQNOOWPTXISNORD-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.63
Rot. Bonds4

About 4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide

4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81060052) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81060052
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide
SMILESCCN(c1ccccc1F)c1cc(C)nc(C)c1C(N)=S
InChIInChI=1S/C16H18FN3S/c1-4-20(13-8-6-5-7-12(13)17)14-9-10(2)19-11(3)15(14)16(18)21/h5-9H,4H2,1-3H3,(H2,18,21)
InChIKeyQNOOWPTXISNORD-UHFFFAOYSA-N
XLogP3.63
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(N-ethyl-2-fluoroanilino)-2,6-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

4-[ethyl(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 81054890
4-(4-fluoro-N-methylanilino)-2,6-dimethylpyridine-3-carbothioamide
CID 81054556
2,6-dimethyl-4-[methyl-[(2-methylphenyl)methyl]amino]pyridine-3-carbothioamide
CID 81060954
4-[bis(2-methylpropyl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 81054896
4-[3-(dimethylamino)propyl-ethylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 102993405
4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060570
2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide
CID 81054071
4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060299
1-N-ethyl-4-fluoro-1-N-(2-fluorophenyl)-5-methylbenzene-1,2-diamine
CID 103590266
2-chloro-6-(N-ethyl-2-fluoroanilino)benzenecarboximidamide
CID 62497836
2,6-dimethyl-4-(N,3,5-trimethylanilino)pyridine-3-carbothioamide
CID 81061181
4-anilino-2,6-dimethylpyridine-3-carbothioamide
CID 81060687

Frequently Asked Questions

What is the IUPAC name of 4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide (CID 81060052) is 4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide is CCN(c1ccccc1F)c1cc(C)nc(C)c1C(N)=S.
What is the InChIKey of 4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is QNOOWPTXISNORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-4-20(13-8-6-5-7-12(13)17)14-9-10(2)19-11(3)15(14)16(18)21/h5-9H,4H2,1-3H3,(H2,18,21).
What are the key properties of 4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide?
4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 303.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-ethyl-2-fluoroanilino)-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81060052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).