3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione

C13H7BrClFN2S — CID 115470149

IUPAC3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione
SMILESFc1cc(-n2c(=S)[nH]c3ccc(Cl)cc32)ccc1Br
InChIInChI=1S/C13H7BrClFN2S/c14-9-3-2-8(6-10(9)16)18-12-5-7(15)1-4-11(12)17-13(18)19/h1-6H,(H,17,19)
InChIKeyKTCRGLKCLWTSMU-UHFFFAOYSA-N
MW357.64 g/mol
LogP5.24
Rot. Bonds1

About 3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione

3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione (PubChem CID 115470149) has the molecular formula C13H7BrClFN2S and a molecular weight of 357.64 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione
PubChem CID115470149
Molecular FormulaC13H7BrClFN2S
Molecular Weight357.64 g/mol
Exact Mass355.92
IUPAC Name3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione
SMILESFc1cc(-n2c(=S)[nH]c3ccc(Cl)cc32)ccc1Br
InChIInChI=1S/C13H7BrClFN2S/c14-9-3-2-8(6-10(9)16)18-12-5-7(15)1-4-11(12)17-13(18)19/h1-6H,(H,17,19)
InChIKeyKTCRGLKCLWTSMU-UHFFFAOYSA-N
XLogP5.24
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.64
LogP ≤ 55.24
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

6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086076
6-bromo-3-(4-bromo-3-fluorophenyl)-1H-benzimidazole-2-thione
CID 65436979
5-chloro-3-phenyl-1H-benzimidazole-2-thione
CID 3061814
5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione
CID 115470025
3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 63545824
5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione
CID 65346934
5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione
CID 115469865
3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 107613867
5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile
CID 65346904
3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
CID 82859760
5-bromo-3-(4-bromo-3-methylphenyl)-1H-benzimidazole-2-thione
CID 65347276
5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737426

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione (CID 115470149) is 3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione is Fc1cc(-n2c(=S)[nH]c3ccc(Cl)cc32)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione?
The InChIKey is KTCRGLKCLWTSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFN2S/c14-9-3-2-8(6-10(9)16)18-12-5-7(15)1-4-11(12)17-13(18)19/h1-6H,(H,17,19).
What are the key properties of 3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione?
3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione has a molecular weight of 357.64 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione is sourced from PubChem (CID 115470149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).