6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione

C12H12BrFN2S2 — CID 114188050

IUPAC6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
SMILESC=CCSCCn1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C12H12BrFN2S2/c1-2-4-18-5-3-16-11-7-9(14)8(13)6-10(11)15-12(16)17/h2,6-7H,1,3-5H2,(H,15,17)
InChIKeyCFJLOJDVLOEFOF-UHFFFAOYSA-N
MW347.28 g/mol
LogP4.52
Rot. Bonds5

About 6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione

6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione (PubChem CID 114188050) has the molecular formula C12H12BrFN2S2 and a molecular weight of 347.28 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
PubChem CID114188050
Molecular FormulaC12H12BrFN2S2
Molecular Weight347.28 g/mol
Exact Mass345.96
IUPAC Name6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
SMILESC=CCSCCn1c(=S)[nH]c2cc(Br)c(F)cc21
InChIInChI=1S/C12H12BrFN2S2/c1-2-4-18-5-3-16-11-7-9(14)8(13)6-10(11)15-12(16)17/h2,6-7H,1,3-5H2,(H,15,17)
InChIKeyCFJLOJDVLOEFOF-UHFFFAOYSA-N
XLogP4.52
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431374
6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431342
5-chloro-6-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431360
5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431371
5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
CID 116737526
6-bromo-5-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 66088395
6-bromo-3-[2-(diethylamino)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088590
6-bromo-5-fluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184945
6-bromo-5-fluoro-3-(7-methyloctyl)-1H-benzimidazole-2-thione
CID 107816859
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
6-bromo-5-fluoro-3-[2-(2-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 79754728
6-bromo-3-[2-(dimethylamino)propyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66088990

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione (CID 114188050) is 6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione is C=CCSCCn1c(=S)[nH]c2cc(Br)c(F)cc21.
What is the InChIKey of 6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
The InChIKey is CFJLOJDVLOEFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2S2/c1-2-4-18-5-3-16-11-7-9(14)8(13)6-10(11)15-12(16)17/h2,6-7H,1,3-5H2,(H,15,17).
What are the key properties of 6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione?
6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione has a molecular weight of 347.28 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 114188050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).