5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione

C15H12BrFN2OS — CID 116737431

IUPAC5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESCCOc1ccc(-n2c(=S)[nH]c3cc(F)c(Br)cc32)cc1
InChIInChI=1S/C15H12BrFN2OS/c1-2-20-10-5-3-9(4-6-10)19-14-7-11(16)12(17)8-13(14)18-15(19)21/h3-8H,2H2,1H3,(H,18,21)
InChIKeyJWBPUZMOJORNHK-UHFFFAOYSA-N
MW367.24 g/mol
LogP4.99
Rot. Bonds3

About 5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione

5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 116737431) has the molecular formula C15H12BrFN2OS and a molecular weight of 367.24 g/mol. Its IUPAC name is 5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
PubChem CID116737431
Molecular FormulaC15H12BrFN2OS
Molecular Weight367.24 g/mol
Exact Mass365.98
IUPAC Name5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESCCOc1ccc(-n2c(=S)[nH]c3cc(F)c(Br)cc32)cc1
InChIInChI=1S/C15H12BrFN2OS/c1-2-20-10-5-3-9(4-6-10)19-14-7-11(16)12(17)8-13(14)18-15(19)21/h3-8H,2H2,1H3,(H,18,21)
InChIKeyJWBPUZMOJORNHK-UHFFFAOYSA-N
XLogP4.99
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 54.99
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-(4-ethoxyphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43660308
6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086076
3-(4-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714196
5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737426
5-bromo-3-(3-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737423
5-bromo-6-fluoro-3-(2-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737461
6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088419
5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737482
5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 116737477
5-bromo-6-fluoro-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328863
6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
CID 63599629
5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione
CID 116737804

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione (CID 116737431) is 5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione is CCOc1ccc(-n2c(=S)[nH]c3cc(F)c(Br)cc32)cc1.
What is the InChIKey of 5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is JWBPUZMOJORNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2OS/c1-2-20-10-5-3-9(4-6-10)19-14-7-11(16)12(17)8-13(14)18-15(19)21/h3-8H,2H2,1H3,(H,18,21).
What are the key properties of 5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione?
5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 367.24 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).