5-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione

C14H15FN2S2 — CID 106477027

IUPAC5-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CSc2ccc(F)cc2)nc1=S
InChIInChI=1S/C14H15FN2S2/c1-3-12-9(2)16-13(17-14(12)18)8-19-11-6-4-10(15)5-7-11/h4-7H,3,8H2,1-2H3,(H,16,17,18)
InChIKeyJELDCIYNLDNQJN-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.44
Rot. Bonds4

About 5-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione

5-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106477027) has the molecular formula C14H15FN2S2 and a molecular weight of 294.42 g/mol. Its IUPAC name is 5-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione
PubChem CID106477027
Molecular FormulaC14H15FN2S2
Molecular Weight294.42 g/mol
Exact Mass294.07
IUPAC Name5-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CSc2ccc(F)cc2)nc1=S
InChIInChI=1S/C14H15FN2S2/c1-3-12-9(2)16-13(17-14(12)18)8-19-11-6-4-10(15)5-7-11/h4-7H,3,8H2,1-2H3,(H,16,17,18)
InChIKeyJELDCIYNLDNQJN-UHFFFAOYSA-N
XLogP4.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione (CID 106477027) is 5-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(CSc2ccc(F)cc2)nc1=S.
What is the InChIKey of 5-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is JELDCIYNLDNQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2S2/c1-3-12-9(2)16-13(17-14(12)18)8-19-11-6-4-10(15)5-7-11/h4-7H,3,8H2,1-2H3,(H,16,17,18).
What are the key properties of 5-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione?
5-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 294.42 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).