3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione

C13H7BrClFN2S — CID 104836205

IUPAC3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione
SMILESFc1cc(Br)ccc1-n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H7BrClFN2S/c14-7-4-5-10(9(16)6-7)18-11-3-1-2-8(15)12(11)17-13(18)19/h1-6H,(H,17,19)
InChIKeyWFZMMKUPDNJFRN-UHFFFAOYSA-N
MW357.64 g/mol
LogP5.24
Rot. Bonds1

About 3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione

3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione (PubChem CID 104836205) has the molecular formula C13H7BrClFN2S and a molecular weight of 357.64 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione
PubChem CID104836205
Molecular FormulaC13H7BrClFN2S
Molecular Weight357.64 g/mol
Exact Mass355.92
IUPAC Name3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione
SMILESFc1cc(Br)ccc1-n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H7BrClFN2S/c14-7-4-5-10(9(16)6-7)18-11-3-1-2-8(15)12(11)17-13(18)19/h1-6H,(H,17,19)
InChIKeyWFZMMKUPDNJFRN-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

3-(4-bromo-2-fluorophenyl)-4-chloro-1H-benzimidazole-2-thione
CID 43660527
3-(5-bromo-4-fluoro-2-methylphenyl)-7-chloro-1H-benzimidazole-2-thione
CID 107593025
7-chloro-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836216
3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60789138
7-chloro-3-(3,5-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836238
7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione
CID 107601261
7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 104836172
7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104836663
3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809084
4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 104836524
7-chloro-3-(3-fluoro-5-methylphenyl)-1H-benzimidazole-2-thione
CID 104836550
7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione
CID 104836177

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione (CID 104836205) is 3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione is Fc1cc(Br)ccc1-n1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione?
The InChIKey is WFZMMKUPDNJFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFN2S/c14-7-4-5-10(9(16)6-7)18-11-3-1-2-8(15)12(11)17-13(18)19/h1-6H,(H,17,19).
What are the key properties of 3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione?
3-(4-bromo-2-fluorophenyl)-7-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-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).