6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione

C14H15FN2S — CID 106475907

IUPAC6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C14H15FN2S/c1-14(2,3)11-8-12(18)17-13(16-11)9-4-6-10(15)7-5-9/h4-8H,1-3H3,(H,16,17,18)
InChIKeyWZERJSZYYBLZAR-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.24
Rot. Bonds1

About 6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione (PubChem CID 106475907) has the molecular formula C14H15FN2S and a molecular weight of 262.35 g/mol. Its IUPAC name is 6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
PubChem CID106475907
Molecular FormulaC14H15FN2S
Molecular Weight262.35 g/mol
Exact Mass262.09
IUPAC Name6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C14H15FN2S/c1-14(2,3)11-8-12(18)17-13(16-11)9-4-6-10(15)7-5-9/h4-8H,1-3H3,(H,16,17,18)
InChIKeyWZERJSZYYBLZAR-UHFFFAOYSA-N
XLogP4.24
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.24
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-(3-bromo-4-methylphenyl)-6-tert-butyl-1H-pyrimidine-4-thione
CID 107916133
6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione
CID 106475909
2-(2-bromo-3,4-difluorophenyl)-6-tert-butyl-1H-pyrimidine-4-thione
CID 107541422
2-(4-bromothiophen-2-yl)-6-tert-butyl-1H-pyrimidine-4-thione
CID 106475815
2-(4-fluorophenyl)-4-methyl-1H-pyrimidin-6-one
CID 135629608
2-(4-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143295028
6-tert-butyl-2-propyl-1H-pyrimidine-4-thione
CID 106475830
2-(4-tert-butylphenyl)-4,6-difluoro-1H-benzimidazole
CID 81455041
6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
CID 94076931
6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione
CID 106475877
5-bromo-6-ethyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione
CID 106479842
2-(4-tert-butylphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
CID 106516642

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione (CID 106475907) is 6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(-c2ccc(F)cc2)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione?
The InChIKey is WZERJSZYYBLZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2S/c1-14(2,3)11-8-12(18)17-13(16-11)9-4-6-10(15)7-5-9/h4-8H,1-3H3,(H,16,17,18).
What are the key properties of 6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione has a molecular weight of 262.35 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(4-fluorophenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).