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

C13H11F3N2S — CID 106514616

IUPAC5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCCc1c(-c2ccc(C(F)(F)F)cc2)[nH]cnc1=S
InChIInChI=1S/C13H11F3N2S/c1-2-10-11(17-7-18-12(10)19)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3,(H,17,18,19)
InChIKeyFGUUYNVNHKXJML-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.39
Rot. Bonds2

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

5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (PubChem CID 106514616) has the molecular formula C13H11F3N2S and a molecular weight of 284.31 g/mol. Its IUPAC name is 5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
PubChem CID106514616
Molecular FormulaC13H11F3N2S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCCc1c(-c2ccc(C(F)(F)F)cc2)[nH]cnc1=S
InChIInChI=1S/C13H11F3N2S/c1-2-10-11(17-7-18-12(10)19)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3,(H,17,18,19)
InChIKeyFGUUYNVNHKXJML-UHFFFAOYSA-N
XLogP4.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.39
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-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514662
5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514628
5-ethyl-6-(furan-2-yl)-1H-pyrimidine-4-thione
CID 106518134
6-(3,4-dimethylphenyl)-5-propyl-1H-pyrimidine-4-thione
CID 106516511
5-ethyl-6-quinolin-8-yl-1H-pyrimidine-4-thione
CID 106519661
2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514661
1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 19095059
2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium
CID 139142126
4-ethyl-2-[4-(trifluoromethyl)phenyl]pyridine
CID 145238167
6-(2-chloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-4-thione
CID 106520993
4-ethyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbaldehyde
CID 162550853
6-[4-(trifluoromethyl)phenyl]-7H-purine
CID 154460741

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (CID 106514616) is 5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is CCc1c(-c2ccc(C(F)(F)F)cc2)[nH]cnc1=S.
What is the InChIKey of 5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The InChIKey is FGUUYNVNHKXJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2S/c1-2-10-11(17-7-18-12(10)19)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3,(H,17,18,19).
What are the key properties of 5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione has a molecular weight of 284.31 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106514616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).