6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione

C12H11FN2S — CID 94076931

IUPAC6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C12H11FN2S/c1-2-10-7-11(16)15-12(14-10)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyROIFCGPQJGZSOP-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.51
Rot. Bonds2

About 6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione

6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione (PubChem CID 94076931) has the molecular formula C12H11FN2S and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
PubChem CID94076931
Molecular FormulaC12H11FN2S
Molecular Weight234.30 g/mol
Exact Mass234.06
IUPAC Name6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C12H11FN2S/c1-2-10-7-11(16)15-12(14-10)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyROIFCGPQJGZSOP-UHFFFAOYSA-N
XLogP3.51
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione
CID 106476226
5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione
CID 94076936
2-(4-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
CID 94077004
6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
CID 106478359
2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 94076991
2-(3-fluoro-5-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475058
5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479256
2-(4-fluoro-3-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475223
2-amino-6-(3-fluorophenyl)-1H-1,3,5-triazine-4-thione
CID 115279054
2-(5-bromo-3-pyridinyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476257
6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106476052
N-[[2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]ethanamine
CID 63108691

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione (CID 94076931) is 6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione is CCc1cc(=S)nc(-c2cccc(F)c2)[nH]1.
What is the InChIKey of 6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione?
The InChIKey is ROIFCGPQJGZSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2S/c1-2-10-7-11(16)15-12(14-10)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3,(H,14,15,16).
What are the key properties of 6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione?
6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione has a molecular weight of 234.30 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 94076931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).