2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione

C16H19FN2S — CID 106514957

IUPAC2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(F)ccc1-c1[nH]c(C(C)(C)C)nc(=S)c1C
InChIInChI=1S/C16H19FN2S/c1-9-8-11(17)6-7-12(9)13-10(2)14(20)19-15(18-13)16(3,4)5/h6-8H,1-5H3,(H,18,19,20)
InChIKeyAZCKGYAJKYJGTC-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.86
Rot. Bonds1

About 2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione

2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106514957) has the molecular formula C16H19FN2S and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione
PubChem CID106514957
Molecular FormulaC16H19FN2S
Molecular Weight290.41 g/mol
Exact Mass290.13
IUPAC Name2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(F)ccc1-c1[nH]c(C(C)(C)C)nc(=S)c1C
InChIInChI=1S/C16H19FN2S/c1-9-8-11(17)6-7-12(9)13-10(2)14(20)19-15(18-13)16(3,4)5/h6-8H,1-5H3,(H,18,19,20)
InChIKeyAZCKGYAJKYJGTC-UHFFFAOYSA-N
XLogP4.86
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.86
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 2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione (CID 106514957) is 2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione is Cc1cc(F)ccc1-c1[nH]c(C(C)(C)C)nc(=S)c1C.
What is the InChIKey of 2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is AZCKGYAJKYJGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2S/c1-9-8-11(17)6-7-12(9)13-10(2)14(20)19-15(18-13)16(3,4)5/h6-8H,1-5H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione?
2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 290.41 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106514957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).