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

C13H6BrClF2N2S — CID 66087047

IUPAC6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2-c1cccc(Cl)c1F
InChIInChI=1S/C13H6BrClF2N2S/c14-6-4-9-11(5-8(6)16)19(13(20)18-9)10-3-1-2-7(15)12(10)17/h1-5H,(H,18,20)
InChIKeyIFVVZHYKICWPBT-UHFFFAOYSA-N
MW375.63 g/mol
LogP5.38
Rot. Bonds1

About 6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione

6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66087047) has the molecular formula C13H6BrClF2N2S and a molecular weight of 375.63 g/mol. Its IUPAC name is 6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66087047
Molecular FormulaC13H6BrClF2N2S
Molecular Weight375.63 g/mol
Exact Mass373.91
IUPAC Name6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2-c1cccc(Cl)c1F
InChIInChI=1S/C13H6BrClF2N2S/c14-6-4-9-11(5-8(6)16)19(13(20)18-9)10-3-1-2-7(15)12(10)17/h1-5H,(H,18,20)
InChIKeyIFVVZHYKICWPBT-UHFFFAOYSA-N
XLogP5.38
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione (CID 66087047) is 6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione is Fc1cc2c(cc1Br)[nH]c(=S)n2-c1cccc(Cl)c1F.
What is the InChIKey of 6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is IFVVZHYKICWPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClF2N2S/c14-6-4-9-11(5-8(6)16)19(13(20)18-9)10-3-1-2-7(15)12(10)17/h1-5H,(H,18,20).
What are the key properties of 6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione?
6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 375.63 g/mol, XLogP of 5.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66087047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).