5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione

C14H14BrFN2S — CID 106479415

IUPAC5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(-c2ccc(C)c(F)c2)nc(=S)c1Br
InChIInChI=1S/C14H14BrFN2S/c1-3-4-11-12(15)14(19)18-13(17-11)9-6-5-8(2)10(16)7-9/h5-7H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyBFRVTEXHPLTTBT-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.97
Rot. Bonds3

About 5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione

5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479415) has the molecular formula C14H14BrFN2S and a molecular weight of 341.25 g/mol. Its IUPAC name is 5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479415
Molecular FormulaC14H14BrFN2S
Molecular Weight341.25 g/mol
Exact Mass340.00
IUPAC Name5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(-c2ccc(C)c(F)c2)nc(=S)c1Br
InChIInChI=1S/C14H14BrFN2S/c1-3-4-11-12(15)14(19)18-13(17-11)9-6-5-8(2)10(16)7-9/h5-7H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyBFRVTEXHPLTTBT-UHFFFAOYSA-N
XLogP4.97
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.97
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-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479256
5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479310
5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479156
5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione
CID 106479479
5-bromo-2-(3,4-difluorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481102
5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
CID 106479842
6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione
CID 106476226
5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479423
2-(4-fluoro-3-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475223
5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione
CID 106479732
5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479466
5-bromo-6-ethyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106479882

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione (CID 106479415) is 5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(-c2ccc(C)c(F)c2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is BFRVTEXHPLTTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2S/c1-3-4-11-12(15)14(19)18-13(17-11)9-6-5-8(2)10(16)7-9/h5-7H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of 5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 341.25 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).