3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione

C14H10BrFN2S — CID 43661116

IUPAC3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2-c1cc(Br)ccc1F
InChIInChI=1S/C14H10BrFN2S/c1-8-2-5-12-11(6-8)17-14(19)18(12)13-7-9(15)3-4-10(13)16/h2-7H,1H3,(H,17,19)
InChIKeyUIINYNQGHPIHKQ-UHFFFAOYSA-N
MW337.22 g/mol
LogP4.90
Rot. Bonds1

About 3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione

3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione (PubChem CID 43661116) has the molecular formula C14H10BrFN2S and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
PubChem CID43661116
Molecular FormulaC14H10BrFN2S
Molecular Weight337.22 g/mol
Exact Mass335.97
IUPAC Name3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2-c1cc(Br)ccc1F
InChIInChI=1S/C14H10BrFN2S/c1-8-2-5-12-11(6-8)17-14(19)18(12)13-7-9(15)3-4-10(13)16/h2-7H,1H3,(H,17,19)
InChIKeyUIINYNQGHPIHKQ-UHFFFAOYSA-N
XLogP4.90
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 54.90
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-(2-fluoro-5-methylphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43660881
3-(5-chloro-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661017
3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547662
6-chloro-3-(2-fluoro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 43659486
3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 81288747
6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione
CID 43660467
6-bromo-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43660688
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 107613775
3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592038
3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547109
6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 43660637
6-bromo-3-(3-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 107636770

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione (CID 43661116) is 3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione is Cc1ccc2c(c1)[nH]c(=S)n2-c1cc(Br)ccc1F.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione?
The InChIKey is UIINYNQGHPIHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2S/c1-8-2-5-12-11(6-8)17-14(19)18(12)13-7-9(15)3-4-10(13)16/h2-7H,1H3,(H,17,19).
What are the key properties of 3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione?
3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione has a molecular weight of 337.22 g/mol, XLogP of 4.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 43661116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).