6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione

C11H7F3N2OS — CID 106514791

IUPAC6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione
SMILESFC(F)(F)Oc1ccccc1-c1ccnc(=S)[nH]1
InChIInChI=1S/C11H7F3N2OS/c12-11(13,14)17-9-4-2-1-3-7(9)8-5-6-15-10(18)16-8/h1-6H,(H,15,16,18)
InChIKeyPQTFMPBQEVFYLJ-UHFFFAOYSA-N
MW272.25 g/mol
LogP3.70
Rot. Bonds2

About 6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione

6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione (PubChem CID 106514791) has the molecular formula C11H7F3N2OS and a molecular weight of 272.25 g/mol. Its IUPAC name is 6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione
PubChem CID106514791
Molecular FormulaC11H7F3N2OS
Molecular Weight272.25 g/mol
Exact Mass272.02
IUPAC Name6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione
SMILESFC(F)(F)Oc1ccccc1-c1ccnc(=S)[nH]1
InChIInChI=1S/C11H7F3N2OS/c12-11(13,14)17-9-4-2-1-3-7(9)8-5-6-15-10(18)16-8/h1-6H,(H,15,16,18)
InChIKeyPQTFMPBQEVFYLJ-UHFFFAOYSA-N
XLogP3.70
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 53.70
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

5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione
CID 106514804
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
2,3-dichloro-4-[2-(trifluoromethoxy)phenyl]pyridine
CID 119003076
3-chloro-2-fluoro-4-[2-(trifluoromethoxy)phenyl]pyridine
CID 133088932
2,4-dichloro-3-[2-(trifluoromethoxy)phenyl]pyridine
CID 134617905
5,6-dimethyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazine-2-thione
CID 106514817
2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine
CID 118813597
6-(2-fluoro-5-methylphenyl)-1H-pyrimidine-2-thione
CID 106514186
4-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 134627368
4-methoxy-3-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)pyridine
CID 134628399
2-[2-(trifluoromethoxy)phenyl]-1H-quinolin-4-one
CID 169257027
[2-[2-(trifluoromethoxy)phenyl]-4-pyridinyl]methanol
CID 118802410

Frequently Asked Questions

What is the IUPAC name of 6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione?
The IUPAC name of 6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione (CID 106514791) is 6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione?
The canonical SMILES for 6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione is FC(F)(F)Oc1ccccc1-c1ccnc(=S)[nH]1.
What is the InChIKey of 6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione?
The InChIKey is PQTFMPBQEVFYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2OS/c12-11(13,14)17-9-4-2-1-3-7(9)8-5-6-15-10(18)16-8/h1-6H,(H,15,16,18).
What are the key properties of 6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione?
6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione has a molecular weight of 272.25 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 106514791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).