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

C13H13FN2S — CID 94076936

IUPAC5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(-c2cccc(F)c2)nc1=S
InChIInChI=1S/C13H13FN2S/c1-3-11-8(2)15-12(16-13(11)17)9-5-4-6-10(14)7-9/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyBMRGXEKDUURRQO-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.82
Rot. Bonds2

About 5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione

5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 94076936) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID94076936
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC Name5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(-c2cccc(F)c2)nc1=S
InChIInChI=1S/C13H13FN2S/c1-3-11-8(2)15-12(16-13(11)17)9-5-4-6-10(14)7-9/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyBMRGXEKDUURRQO-UHFFFAOYSA-N
XLogP3.82
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione (CID 94076936) is 5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(-c2cccc(F)c2)nc1=S.
What is the InChIKey of 5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is BMRGXEKDUURRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c1-3-11-8(2)15-12(16-13(11)17)9-5-4-6-10(14)7-9/h4-7H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione?
5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 248.33 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 94076936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).