6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione

C14H12F3NO2S — CID 106514338

IUPAC6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCOc1ccc(-c2cc(C(F)(F)F)cc(=S)[nH]2)cc1OC
InChIInChI=1S/C14H12F3NO2S/c1-19-11-4-3-8(5-12(11)20-2)10-6-9(14(15,16)17)7-13(21)18-10/h3-7H,1-2H3,(H,18,21)
InChIKeyAGFCEVNKNWIZKC-UHFFFAOYSA-N
MW315.32 g/mol
LogP4.45
Rot. Bonds3

About 6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione

6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 106514338) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID106514338
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCOc1ccc(-c2cc(C(F)(F)F)cc(=S)[nH]2)cc1OC
InChIInChI=1S/C14H12F3NO2S/c1-19-11-4-3-8(5-12(11)20-2)10-6-9(14(15,16)17)7-13(21)18-10/h3-7H,1-2H3,(H,18,21)
InChIKeyAGFCEVNKNWIZKC-UHFFFAOYSA-N
XLogP4.45
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106516835
6-(4-cyclopropyloxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106522136
6-(2-fluoro-4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106520913
6-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 106523086
6-(3-fluoro-4-methoxyphenyl)-1H-pyridine-2-thione
CID 106517322
2-(3,4-dimethoxyphenyl)-1H-pyridin-4-one
CID 53229468
4,5-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-imidazole
CID 154287281
4-(trifluoromethyl)-6-(2,3,4-trifluorophenyl)-1H-pyridine-2-thione
CID 106517660
2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene
CID 88990348
2-[[2-methoxy-4-[2-(4-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine
CID 70667462
6-(3,4-dimethoxyphenyl)-1H-pyrazin-2-one
CID 106514360
[2-methoxy-5-(trifluoromethyl)phenyl]thiourea
CID 75176632

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione (CID 106514338) is 6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione is COc1ccc(-c2cc(C(F)(F)F)cc(=S)[nH]2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is AGFCEVNKNWIZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c1-19-11-4-3-8(5-12(11)20-2)10-6-9(14(15,16)17)7-13(21)18-10/h3-7H,1-2H3,(H,18,21).
What are the key properties of 6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 315.32 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 106514338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).