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

C14H9BrClFN2S — CID 103592084

IUPAC3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(Br)cc1Cl
InChIInChI=1S/C14H9BrClFN2S/c1-7-4-13-11(6-10(7)17)18-14(20)19(13)12-3-2-8(15)5-9(12)16/h2-6H,1H3,(H,18,20)
InChIKeyGSNOKDJAHQFCAG-UHFFFAOYSA-N
MW371.66 g/mol
LogP5.55
Rot. Bonds1

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

3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (PubChem CID 103592084) has the molecular formula C14H9BrClFN2S and a molecular weight of 371.66 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
PubChem CID103592084
Molecular FormulaC14H9BrClFN2S
Molecular Weight371.66 g/mol
Exact Mass369.93
IUPAC Name3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(Br)cc1Cl
InChIInChI=1S/C14H9BrClFN2S/c1-7-4-13-11(6-10(7)17)18-14(20)19(13)12-3-2-8(15)5-9(12)16/h2-6H,1H3,(H,18,20)
InChIKeyGSNOKDJAHQFCAG-UHFFFAOYSA-N
XLogP5.55
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.66
LogP ≤ 55.55
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-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592038
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107613783
6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione
CID 103592032
3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107636769
6-fluoro-5-methyl-3-(2-methylphenyl)-1H-benzimidazole-2-thione
CID 103592074
6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104727500
3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66100339
6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 103586540
6-bromo-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43660688
3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592073
3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547662
3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592052

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (CID 103592084) is 3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(Br)cc1Cl.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is GSNOKDJAHQFCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFN2S/c1-7-4-13-11(6-10(7)17)18-14(20)19(13)12-3-2-8(15)5-9(12)16/h2-6H,1H3,(H,18,20).
What are the key properties of 3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 371.66 g/mol, XLogP of 5.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).