2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione

C14H13F3N2S — CID 106516662

IUPAC2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)c(C)c(-c2cccc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C14H13F3N2S/c1-3-11-18-12(8(2)13(20)19-11)9-5-4-6-10(7-9)14(15,16)17/h4-7H,3H2,1-2H3,(H,18,19,20)
InChIKeyQKWMPMNMAQEAGU-UHFFFAOYSA-N
MW298.33 g/mol
LogP4.70
Rot. Bonds2

About 2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione

2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (PubChem CID 106516662) has the molecular formula C14H13F3N2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
PubChem CID106516662
Molecular FormulaC14H13F3N2S
Molecular Weight298.33 g/mol
Exact Mass298.08
IUPAC Name2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)c(C)c(-c2cccc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C14H13F3N2S/c1-3-11-18-12(8(2)13(20)19-11)9-5-4-6-10(7-9)14(15,16)17/h4-7H,3H2,1-2H3,(H,18,19,20)
InChIKeyQKWMPMNMAQEAGU-UHFFFAOYSA-N
XLogP4.70
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 54.70
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-6-(3-methylphenyl)-2-propyl-1H-pyrimidine-4-thione
CID 106515365
6-(3-cyclobutylphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106522451
6-(3-ethylphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106519407
2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione
CID 106515497
6-(3,5-dimethoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106519169
5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106479882
2-ethyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106514948
2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106519370
2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514661
2-tert-butyl-5-methyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione
CID 106515339
4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 113299989
5-ethyl-4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 21334537

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (CID 106516662) is 2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is CCc1nc(=S)c(C)c(-c2cccc(C(F)(F)F)c2)[nH]1.
What is the InChIKey of 2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The InChIKey is QKWMPMNMAQEAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2S/c1-3-11-18-12(8(2)13(20)19-11)9-5-4-6-10(7-9)14(15,16)17/h4-7H,3H2,1-2H3,(H,18,19,20).
What are the key properties of 2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione has a molecular weight of 298.33 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106516662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).