2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione

C14H11FN2OS — CID 106521830

IUPAC2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(-c2cc3cc(F)ccc3o2)[nH]1
InChIInChI=1S/C14H11FN2OS/c1-2-13-16-10(7-14(19)17-13)12-6-8-5-9(15)3-4-11(8)18-12/h3-7H,2H2,1H3,(H,16,17,19)
InChIKeyKIBWCSGDTYVZDH-UHFFFAOYSA-N
MW274.32 g/mol
LogP4.25
Rot. Bonds2

About 2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione

2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106521830) has the molecular formula C14H11FN2OS and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione
PubChem CID106521830
Molecular FormulaC14H11FN2OS
Molecular Weight274.32 g/mol
Exact Mass274.06
IUPAC Name2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(-c2cc3cc(F)ccc3o2)[nH]1
InChIInChI=1S/C14H11FN2OS/c1-2-13-16-10(7-14(19)17-13)12-6-8-5-9(15)3-4-11(8)18-12/h3-7H,2H2,1H3,(H,16,17,19)
InChIKeyKIBWCSGDTYVZDH-UHFFFAOYSA-N
XLogP4.25
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 54.25
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

6-(5-fluoro-1-benzofuran-2-yl)-2-propyl-1H-pyrimidine-4-thione
CID 106521843
6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione
CID 106514135
2-ethyl-4-(5-fluoro-1-benzofuran-2-yl)-5-methyl-1H-pyrimidin-6-one
CID 136770193
2-ethyl-6-[2-(4-fluorophenyl)ethylamino]-1H-pyrimidine-4-thione
CID 82457243
6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106476052
2-ethyl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione
CID 106518420
2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione
CID 106515355
2-ethyl-6-thiophen-2-yl-1H-pyrimidine-4-thione
CID 106515564
N,5-diethyl-6-(5-fluoro-1-benzofuran-2-yl)pyrimidin-4-amine
CID 114734804
6-(5-fluoro-1-benzofuran-2-yl)-2-methyl-N-propylpyrimidin-4-amine
CID 114734829
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione
CID 106515251
3-(2-ethyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzonitrile
CID 106514412

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione (CID 106521830) is 2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione is CCc1nc(=S)cc(-c2cc3cc(F)ccc3o2)[nH]1.
What is the InChIKey of 2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is KIBWCSGDTYVZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2OS/c1-2-13-16-10(7-14(19)17-13)12-6-8-5-9(15)3-4-11(8)18-12/h3-7H,2H2,1H3,(H,16,17,19).
What are the key properties of 2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione?
2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 274.32 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(5-fluoro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106521830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).