5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione

C14H9BrF2N2OS — CID 65347424

IUPAC5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione
SMILESFC(F)Oc1ccc(-n2c(=S)[nH]c3ccc(Br)cc32)cc1
InChIInChI=1S/C14H9BrF2N2OS/c15-8-1-6-11-12(7-8)19(14(21)18-11)9-2-4-10(5-3-9)20-13(16)17/h1-7,13H,(H,18,21)
InChIKeyXZRADWZQPGSMPB-UHFFFAOYSA-N
MW371.21 g/mol
LogP5.05
Rot. Bonds3

About 5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione

5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione (PubChem CID 65347424) has the molecular formula C14H9BrF2N2OS and a molecular weight of 371.21 g/mol. Its IUPAC name is 5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione
PubChem CID65347424
Molecular FormulaC14H9BrF2N2OS
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione
SMILESFC(F)Oc1ccc(-n2c(=S)[nH]c3ccc(Br)cc32)cc1
InChIInChI=1S/C14H9BrF2N2OS/c15-8-1-6-11-12(7-8)19(14(21)18-11)9-2-4-10(5-3-9)20-13(16)17/h1-7,13H,(H,18,21)
InChIKeyXZRADWZQPGSMPB-UHFFFAOYSA-N
XLogP5.05
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.21
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-(3,4-dichlorophenyl)-1H-benzimidazole-2-thione
CID 65346934
6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione
CID 43660812
4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile
CID 107791541
5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile
CID 65346904
6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 43659500
5-bromo-3-(4-ethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737431
6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 66080882
3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione
CID 82860890
6-bromo-3-(4-bromo-3-fluorophenyl)-1H-benzimidazole-2-thione
CID 65436979
3-amino-6-(difluoromethoxy)-1H-benzimidazole-2-thione;hydrochloride
CID 23063535
3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 63545824
6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086076

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione (CID 65347424) is 5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione is FC(F)Oc1ccc(-n2c(=S)[nH]c3ccc(Br)cc32)cc1.
What is the InChIKey of 5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione?
The InChIKey is XZRADWZQPGSMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2OS/c15-8-1-6-11-12(7-8)19(14(21)18-11)9-2-4-10(5-3-9)20-13(16)17/h1-7,13H,(H,18,21).
What are the key properties of 5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione?
5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione has a molecular weight of 371.21 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(difluoromethoxy)phenyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 65347424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).