3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione

C15H11BrF2N2S — CID 115508256

IUPAC3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione
SMILESCC(c1ccc(Br)cc1)n1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C15H11BrF2N2S/c1-8(9-2-4-10(16)5-3-9)20-13-7-11(17)6-12(18)14(13)19-15(20)21/h2-8H,1H3,(H,19,21)
InChIKeyIJCMDEJKKNLBCZ-UHFFFAOYSA-N
MW369.23 g/mol
LogP5.35
Rot. Bonds2

About 3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione

3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione (PubChem CID 115508256) has the molecular formula C15H11BrF2N2S and a molecular weight of 369.23 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione
PubChem CID115508256
Molecular FormulaC15H11BrF2N2S
Molecular Weight369.23 g/mol
Exact Mass367.98
IUPAC Name3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione
SMILESCC(c1ccc(Br)cc1)n1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C15H11BrF2N2S/c1-8(9-2-4-10(16)5-3-9)20-13-7-11(17)6-12(18)14(13)19-15(20)21/h2-8H,1H3,(H,19,21)
InChIKeyIJCMDEJKKNLBCZ-UHFFFAOYSA-N
XLogP5.35
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.23
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-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

5-bromo-3-[1-(4-bromophenyl)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737587
5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 115508421
2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
CID 115508222
5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione
CID 115508416
3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508119
6-bromo-3-[1-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547643
3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508445
3-[1-(3-bromophenyl)ethyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592195
7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 104836351
1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole
CID 63546319
5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 115508287
7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
CID 63545861

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione (CID 115508256) is 3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione is CC(c1ccc(Br)cc1)n1c(=S)[nH]c2c(F)cc(F)cc21.
What is the InChIKey of 3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione?
The InChIKey is IJCMDEJKKNLBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2S/c1-8(9-2-4-10(16)5-3-9)20-13-7-11(17)6-12(18)14(13)19-15(20)21/h2-8H,1H3,(H,19,21).
What are the key properties of 3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione?
3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione has a molecular weight of 369.23 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)ethyl]-5,7-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 115508256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).