5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione

C15H11Br2FN2S — CID 116737587

IUPAC5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESCC(c1ccc(Br)cc1)n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C15H11Br2FN2S/c1-8(9-2-4-10(16)5-3-9)20-14-6-11(17)12(18)7-13(14)19-15(20)21/h2-8H,1H3,(H,19,21)
InChIKeyCLVZXZPYMUHPKR-UHFFFAOYSA-N
MW430.14 g/mol
LogP5.97
Rot. Bonds2

About 5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione

5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 116737587) has the molecular formula C15H11Br2FN2S and a molecular weight of 430.14 g/mol. Its IUPAC name is 5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione
PubChem CID116737587
Molecular FormulaC15H11Br2FN2S
Molecular Weight430.14 g/mol
Exact Mass427.90
IUPAC Name5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione
SMILESCC(c1ccc(Br)cc1)n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C15H11Br2FN2S/c1-8(9-2-4-10(16)5-3-9)20-14-6-11(17)12(18)7-13(14)19-15(20)21/h2-8H,1H3,(H,19,21)
InChIKeyCLVZXZPYMUHPKR-UHFFFAOYSA-N
XLogP5.97
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.14
LogP ≤ 55.97
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

3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508256
5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737904
3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592195
5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737714
6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 66088015
6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547643
6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66088418
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 116737876
3-[1-(3-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102318
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 116737877
6-fluoro-5-methyl-3-propan-2-yl-1H-benzimidazole-2-thione
CID 103591961
5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione
CID 116737755

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione (CID 116737587) is 5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione is CC(c1ccc(Br)cc1)n1c(=S)[nH]c2cc(F)c(Br)cc21.
What is the InChIKey of 5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is CLVZXZPYMUHPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2FN2S/c1-8(9-2-4-10(16)5-3-9)20-14-6-11(17)12(18)7-13(14)19-15(20)21/h2-8H,1H3,(H,19,21).
What are the key properties of 5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione?
5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 430.14 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).