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

C13H11F3N2OS — CID 106517635

IUPAC2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione
SMILESCc1nc(=S)c(C)c(-c2cccc(OC(F)(F)F)c2)[nH]1
InChIInChI=1S/C13H11F3N2OS/c1-7-11(17-8(2)18-12(7)20)9-4-3-5-10(6-9)19-13(14,15)16/h3-6H,1-2H3,(H,17,18,20)
InChIKeyPQPLRDSAHXXVFU-UHFFFAOYSA-N
MW300.31 g/mol
LogP4.32
Rot. Bonds2

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

2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione (PubChem CID 106517635) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione
PubChem CID106517635
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione
SMILESCc1nc(=S)c(C)c(-c2cccc(OC(F)(F)F)c2)[nH]1
InChIInChI=1S/C13H11F3N2OS/c1-7-11(17-8(2)18-12(7)20)9-4-3-5-10(6-9)19-13(14,15)16/h3-6H,1-2H3,(H,17,18,20)
InChIKeyPQPLRDSAHXXVFU-UHFFFAOYSA-N
XLogP4.32
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 54.32
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-(4-phenylphenyl)-1H-pyrimidine-4-thione
CID 106518680
6-(3,5-difluorophenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106514155
4-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
CID 136860130
2-cyclopropyl-6-(3-methoxyphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106515306
2,5-dimethyl-6-pyridin-4-yl-1H-pyrimidine-4-thione
CID 106515530
1,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]benzene
CID 57085724
6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106520559
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline
CID 23628482
1-methyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene
CID 169072366
3,5-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1H-pyrazole
CID 134365264
4,5-dibromo-2-[3-(trifluoromethoxy)phenyl]-1H-imidazole
CID 67133238

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione?
The IUPAC name of 2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione (CID 106517635) is 2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione is Cc1nc(=S)c(C)c(-c2cccc(OC(F)(F)F)c2)[nH]1.
What is the InChIKey of 2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione?
The InChIKey is PQPLRDSAHXXVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c1-7-11(17-8(2)18-12(7)20)9-4-3-5-10(6-9)19-13(14,15)16/h3-6H,1-2H3,(H,17,18,20).
What are the key properties of 2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione?
2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione has a molecular weight of 300.31 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106517635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).