2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione

C13H11F3N2S — CID 106516812

IUPAC2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCc1nc(=S)c(C)c(-c2ccccc2C(F)(F)F)[nH]1
InChIInChI=1S/C13H11F3N2S/c1-7-11(17-8(2)18-12(7)19)9-5-3-4-6-10(9)13(14,15)16/h3-6H,1-2H3,(H,17,18,19)
InChIKeyNVLGLJFWSNFKKA-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.44
Rot. Bonds1

About 2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione

2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (PubChem CID 106516812) has the molecular formula C13H11F3N2S and a molecular weight of 284.31 g/mol. Its IUPAC name is 2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
PubChem CID106516812
Molecular FormulaC13H11F3N2S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCc1nc(=S)c(C)c(-c2ccccc2C(F)(F)F)[nH]1
InChIInChI=1S/C13H11F3N2S/c1-7-11(17-8(2)18-12(7)19)9-5-3-4-6-10(9)13(14,15)16/h3-6H,1-2H3,(H,17,18,19)
InChIKeyNVLGLJFWSNFKKA-UHFFFAOYSA-N
XLogP4.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516763
2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione
CID 106522562
2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516796
2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514661
6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106520559
2,5-dimethyl-6-(4-phenylphenyl)-1H-pyrimidine-4-thione
CID 106518680
2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione
CID 106517635
2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106518953
5-fluoro-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione
CID 106516785
6-(3,5-difluorophenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106514155
6-[2-(trifluoromethyl)phenyl]-1H-pyridine-2-thione
CID 106516792
2,5-dimethyl-6-pyridin-4-yl-1H-pyrimidine-4-thione
CID 106515530

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The IUPAC name of 2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (CID 106516812) is 2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is Cc1nc(=S)c(C)c(-c2ccccc2C(F)(F)F)[nH]1.
What is the InChIKey of 2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The InChIKey is NVLGLJFWSNFKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2S/c1-7-11(17-8(2)18-12(7)19)9-5-3-4-6-10(9)13(14,15)16/h3-6H,1-2H3,(H,17,18,19).
What are the key properties of 2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione has a molecular weight of 284.31 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106516812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).