4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione

C14H17FN2OS — CID 81335121

IUPAC4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1ccc(F)c(-n2c(C(C)(C)C)c[nH]c2=S)c1
InChIInChI=1S/C14H17FN2OS/c1-14(2,3)12-8-16-13(19)17(12)11-7-9(18-4)5-6-10(11)15/h5-8H,1-4H3,(H,16,19)
InChIKeyCFGRRQADJZSCJV-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.98
Rot. Bonds2

About 4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione

4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione (PubChem CID 81335121) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione
PubChem CID81335121
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1ccc(F)c(-n2c(C(C)(C)C)c[nH]c2=S)c1
InChIInChI=1S/C14H17FN2OS/c1-14(2,3)12-8-16-13(19)17(12)11-7-9(18-4)5-6-10(11)15/h5-8H,1-4H3,(H,16,19)
InChIKeyCFGRRQADJZSCJV-UHFFFAOYSA-N
XLogP3.98
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-5-methoxyphenyl)-4-methyl-1H-imidazole-2-thione
CID 81335122
4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione
CID 81339220
3-(3-bromo-4-fluorophenyl)-4-tert-butyl-1H-imidazole-2-thione
CID 104780243
4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione
CID 81337759
3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione
CID 81335192
4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione
CID 103416306
4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile
CID 104849743
4-tert-butyl-3-(2,4,5-trichlorophenyl)-1H-imidazole-2-thione
CID 81338486
4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione
CID 81339504
5-acetyl-3-(2-fluoro-5-methoxyphenyl)-1H-pyrimidine-2,4-dione
CID 80643071
1-(2-fluoro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718493
4-tert-butyl-3-(1,3-dimethylpyrazol-4-yl)-1H-imidazole-2-thione
CID 102806766

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione (CID 81335121) is 4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione is COc1ccc(F)c(-n2c(C(C)(C)C)c[nH]c2=S)c1.
What is the InChIKey of 4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione?
The InChIKey is CFGRRQADJZSCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-14(2,3)12-8-16-13(19)17(12)11-7-9(18-4)5-6-10(11)15/h5-8H,1-4H3,(H,16,19).
What are the key properties of 4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione has a molecular weight of 280.37 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).