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

C12H9F3N2OS — CID 106514804

IUPAC5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione
SMILESCc1cnc(=S)[nH]c1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C12H9F3N2OS/c1-7-6-16-11(19)17-10(7)8-4-2-3-5-9(8)18-12(13,14)15/h2-6H,1H3,(H,16,17,19)
InChIKeyPHZKXKPHDSBPGY-UHFFFAOYSA-N
MW286.28 g/mol
LogP4.01
Rot. Bonds2

About 5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione

5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione (PubChem CID 106514804) has the molecular formula C12H9F3N2OS and a molecular weight of 286.28 g/mol. Its IUPAC name is 5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione
PubChem CID106514804
Molecular FormulaC12H9F3N2OS
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione
SMILESCc1cnc(=S)[nH]c1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C12H9F3N2OS/c1-7-6-16-11(19)17-10(7)8-4-2-3-5-9(8)18-12(13,14)15/h2-6H,1H3,(H,16,17,19)
InChIKeyPHZKXKPHDSBPGY-UHFFFAOYSA-N
XLogP4.01
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione?
The IUPAC name of 5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione (CID 106514804) is 5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione?
The canonical SMILES for 5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione is Cc1cnc(=S)[nH]c1-c1ccccc1OC(F)(F)F.
What is the InChIKey of 5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione?
The InChIKey is PHZKXKPHDSBPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2OS/c1-7-6-16-11(19)17-10(7)8-4-2-3-5-9(8)18-12(13,14)15/h2-6H,1H3,(H,16,17,19).
What are the key properties of 5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione?
5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione has a molecular weight of 286.28 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[2-(trifluoromethoxy)phenyl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 106514804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).