6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione

C13H7BrF2N2S — CID 43660637

IUPAC6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
SMILESFc1cccc(F)c1-n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C13H7BrF2N2S/c14-7-4-5-11-10(6-7)17-13(19)18(11)12-8(15)2-1-3-9(12)16/h1-6H,(H,17,19)
InChIKeyNTCQSKBVDOWBIN-UHFFFAOYSA-N
MW341.18 g/mol
LogP4.73
Rot. Bonds1

About 6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione

6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione (PubChem CID 43660637) has the molecular formula C13H7BrF2N2S and a molecular weight of 341.18 g/mol. Its IUPAC name is 6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
PubChem CID43660637
Molecular FormulaC13H7BrF2N2S
Molecular Weight341.18 g/mol
Exact Mass339.95
IUPAC Name6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
SMILESFc1cccc(F)c1-n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C13H7BrF2N2S/c14-7-4-5-11-10(6-7)17-13(19)18(11)12-8(15)2-1-3-9(12)16/h1-6H,(H,17,19)
InChIKeyNTCQSKBVDOWBIN-UHFFFAOYSA-N
XLogP4.73
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 54.73
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-(2,6-difluorophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione (CID 43660637) is 6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione is Fc1cccc(F)c1-n1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione?
The InChIKey is NTCQSKBVDOWBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2N2S/c14-7-4-5-11-10(6-7)17-13(19)18(11)12-8(15)2-1-3-9(12)16/h1-6H,(H,17,19).
What are the key properties of 6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione?
6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione has a molecular weight of 341.18 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).