2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione

C14H14F2N2S — CID 106478204

IUPAC2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(Cc2ccc(F)cc2F)nc(=S)c1C
InChIInChI=1S/C14H14F2N2S/c1-3-12-8(2)14(19)18-13(17-12)6-9-4-5-10(15)7-11(9)16/h4-5,7H,3,6H2,1-2H3,(H,17,18,19)
InChIKeyJQBAPVVTKDOHNN-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.88
Rot. Bonds3

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

2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106478204) has the molecular formula C14H14F2N2S and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
PubChem CID106478204
Molecular FormulaC14H14F2N2S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(Cc2ccc(F)cc2F)nc(=S)c1C
InChIInChI=1S/C14H14F2N2S/c1-3-12-8(2)14(19)18-13(17-12)6-9-4-5-10(15)7-11(9)16/h4-5,7H,3,6H2,1-2H3,(H,17,18,19)
InChIKeyJQBAPVVTKDOHNN-UHFFFAOYSA-N
XLogP3.88
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.88
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

2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478260
2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478147
2-ethyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106514948
6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106476052
4-chloro-2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methylpyrimidine
CID 64559256
6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106478199
5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479423
4-cyclopentyl-2-[(2,4-difluorophenyl)methyl]-1H-pyrimidin-6-one
CID 136729559
2-tert-butyl-6-(2,4-difluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106517009
4-[(2,4-difluorophenyl)methyl]-2-methyl-1H-pyrrole
CID 90396848
[2-[(2,4-difluorophenyl)methyl]-1H-imidazol-5-yl]methanamine
CID 64558732
5-[(2,4-difluorophenyl)methyl]-2-ethyl-1,3-thiazole
CID 130314674

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione (CID 106478204) is 2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione is CCc1[nH]c(Cc2ccc(F)cc2F)nc(=S)c1C.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is JQBAPVVTKDOHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2S/c1-3-12-8(2)14(19)18-13(17-12)6-9-4-5-10(15)7-11(9)16/h4-5,7H,3,6H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 280.34 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).