3-bromo-4-(trifluoromethyl)-1H-pyridine-2-thione

C6H3BrF3NS — CID 131191094

IUPAC3-bromo-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESFC(F)(F)c1cc[nH]c(=S)c1Br
InChIInChI=1S/C6H3BrF3NS/c7-4-3(6(8,9)10)1-2-11-5(4)12/h1-2H,(H,11,12)
InChIKeyXMVVTTGLDAHKEY-UHFFFAOYSA-N
MW258.06 g/mol
LogP3.53
Rot. Bonds

About 3-bromo-4-(trifluoromethyl)-1H-pyridine-2-thione

3-bromo-4-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 131191094) has the molecular formula C6H3BrF3NS and a molecular weight of 258.06 g/mol. Its IUPAC name is 3-bromo-4-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-bromo-4-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID131191094
Molecular FormulaC6H3BrF3NS
Molecular Weight258.06 g/mol
Exact Mass256.91
IUPAC Name3-bromo-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESFC(F)(F)c1cc[nH]c(=S)c1Br
InChIInChI=1S/C6H3BrF3NS/c7-4-3(6(8,9)10)1-2-11-5(4)12/h1-2H,(H,11,12)
InChIKeyXMVVTTGLDAHKEY-UHFFFAOYSA-N
XLogP3.53
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(trifluoromethyl)-1H-pyridine-2-thione
CID 133095140
3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 90975732
3-cyclopropyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 171825935
(1R)-1-[3-(trifluoromethyl)-1H-pyrrol-2-yl]prop-2-en-1-amine
CID 131122496
4,7-bis(trifluoromethyl)-1H-indole
CID 53404084
4-iodo-5-(trifluoromethyl)-1H-pyridine-2-thione
CID 131171307
5,6-bis(trifluoromethyl)-1H-indole
CID 175260165
5-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione
CID 130883611
2-bromo-3-methyl-6-(trifluoromethyl)aniline
CID 131143888
3-iodo-2-(trifluoromethyl)-1H-pyridine-4-thione
CID 130864883
2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione
CID 135194138
3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 171007707

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 3-bromo-4-(trifluoromethyl)-1H-pyridine-2-thione (CID 131191094) is 3-bromo-4-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 3-bromo-4-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 3-bromo-4-(trifluoromethyl)-1H-pyridine-2-thione is FC(F)(F)c1cc[nH]c(=S)c1Br.
What is the InChIKey of 3-bromo-4-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is XMVVTTGLDAHKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF3NS/c7-4-3(6(8,9)10)1-2-11-5(4)12/h1-2H,(H,11,12).
What are the key properties of 3-bromo-4-(trifluoromethyl)-1H-pyridine-2-thione?
3-bromo-4-(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 258.06 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 131191094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).