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

C13H10BrF3N2S — CID 106479882

IUPAC5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2cccc(C(F)(F)F)c2)nc(=S)c1Br
InChIInChI=1S/C13H10BrF3N2S/c1-2-9-10(14)12(20)19-11(18-9)7-4-3-5-8(6-7)13(15,16)17/h3-6H,2H2,1H3,(H,18,19,20)
InChIKeyRRYPYUKUEWEGKV-UHFFFAOYSA-N
MW363.20 g/mol
LogP5.15
Rot. Bonds2

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

5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (PubChem CID 106479882) has the molecular formula C13H10BrF3N2S and a molecular weight of 363.20 g/mol. Its IUPAC name is 5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
PubChem CID106479882
Molecular FormulaC13H10BrF3N2S
Molecular Weight363.20 g/mol
Exact Mass361.97
IUPAC Name5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2cccc(C(F)(F)F)c2)nc(=S)c1Br
InChIInChI=1S/C13H10BrF3N2S/c1-2-9-10(14)12(20)19-11(18-9)7-4-3-5-8(6-7)13(15,16)17/h3-6H,2H2,1H3,(H,18,19,20)
InChIKeyRRYPYUKUEWEGKV-UHFFFAOYSA-N
XLogP5.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.20
LogP ≤ 55.15
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-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
CID 106479842
5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479256
5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione
CID 106479732
2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516662
5-ethyl-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 63613617
5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106479966
5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 43164237
5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479415
4,5-diiodo-2-[3-(trifluoromethyl)phenyl]-1H-imidazole
CID 67133332
5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479310
5,6-difluoro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 60980278
5-bromo-6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
CID 136700022

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (CID 106479882) is 5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is CCc1[nH]c(-c2cccc(C(F)(F)F)c2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The InChIKey is RRYPYUKUEWEGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2S/c1-2-9-10(14)12(20)19-11(18-9)7-4-3-5-8(6-7)13(15,16)17/h3-6H,2H2,1H3,(H,18,19,20).
What are the key properties of 5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione has a molecular weight of 363.20 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).