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

C16H14BrFN2S — CID 103592195

IUPAC3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2C(C)c1cccc(Br)c1
InChIInChI=1S/C16H14BrFN2S/c1-9-6-15-14(8-13(9)18)19-16(21)20(15)10(2)11-4-3-5-12(17)7-11/h3-8,10H,1-2H3,(H,19,21)
InChIKeyNHTJXCJQYJLFAD-UHFFFAOYSA-N
MW365.27 g/mol
LogP5.52
Rot. Bonds2

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

3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione (PubChem CID 103592195) has the molecular formula C16H14BrFN2S and a molecular weight of 365.27 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
PubChem CID103592195
Molecular FormulaC16H14BrFN2S
Molecular Weight365.27 g/mol
Exact Mass364.00
IUPAC Name3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2C(C)c1cccc(Br)c1
InChIInChI=1S/C16H14BrFN2S/c1-9-6-15-14(8-13(9)18)19-16(21)20(15)10(2)11-4-3-5-12(17)7-11/h3-8,10H,1-2H3,(H,19,21)
InChIKeyNHTJXCJQYJLFAD-UHFFFAOYSA-N
XLogP5.52
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.27
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluoro-5-methyl-3-propan-2-yl-1H-benzimidazole-2-thione
CID 103591961
5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737587
6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547643
3-[1-(3-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102318
3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592317
3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107636769
6-fluoro-5-methyl-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione
CID 103592493
3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592084
3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592038
3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592073
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107613783
6-fluoro-5-methyl-3-(2-methylphenyl)-1H-benzimidazole-2-thione
CID 103592074

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione (CID 103592195) is 3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2C(C)c1cccc(Br)c1.
What is the InChIKey of 3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is NHTJXCJQYJLFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2S/c1-9-6-15-14(8-13(9)18)19-16(21)20(15)10(2)11-4-3-5-12(17)7-11/h3-8,10H,1-2H3,(H,19,21).
What are the key properties of 3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 365.27 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).