2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione

C12H10F3N3S — CID 106522562

IUPAC2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione
SMILESCc1nc(=S)c(C)c(-c2cnccc2C(F)(F)F)[nH]1
InChIInChI=1S/C12H10F3N3S/c1-6-10(17-7(2)18-11(6)19)8-5-16-4-3-9(8)12(13,14)15/h3-5H,1-2H3,(H,17,18,19)
InChIKeyXJTMFQSNHDCFNS-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.84
Rot. Bonds1

About 2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione

2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione (PubChem CID 106522562) has the molecular formula C12H10F3N3S and a molecular weight of 285.29 g/mol. Its IUPAC name is 2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione
PubChem CID106522562
Molecular FormulaC12H10F3N3S
Molecular Weight285.29 g/mol
Exact Mass285.05
IUPAC Name2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione
SMILESCc1nc(=S)c(C)c(-c2cnccc2C(F)(F)F)[nH]1
InChIInChI=1S/C12H10F3N3S/c1-6-10(17-7(2)18-11(6)19)8-5-16-4-3-9(8)12(13,14)15/h3-5H,1-2H3,(H,17,18,19)
InChIKeyXJTMFQSNHDCFNS-UHFFFAOYSA-N
XLogP3.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.84
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

2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516812
2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106518953
2,5-dimethyl-6-pyridin-4-yl-1H-pyrimidine-4-thione
CID 106515530
2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514661
3-[4-(trifluoromethyl)-3-pyridinyl]-2H-1,2,4-oxadiazole-5-thione
CID 139919806
5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516763
2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione
CID 106521615
6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-2-thione
CID 106522532
2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione
CID 106517635
2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516796
6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106520559
6-(3,5-difluorophenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106514155

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione?
The IUPAC name of 2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione (CID 106522562) is 2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione is Cc1nc(=S)c(C)c(-c2cnccc2C(F)(F)F)[nH]1.
What is the InChIKey of 2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione?
The InChIKey is XJTMFQSNHDCFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3S/c1-6-10(17-7(2)18-11(6)19)8-5-16-4-3-9(8)12(13,14)15/h3-5H,1-2H3,(H,17,18,19).
What are the key properties of 2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione?
2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione has a molecular weight of 285.29 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106522562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).