3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione

C13H7Cl2FN2S — CID 43660323

IUPAC3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2-c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H7Cl2FN2S/c14-7-1-3-9(15)12(5-7)18-11-4-2-8(16)6-10(11)17-13(18)19/h1-6H,(H,17,19)
InChIKeyJLCCAYOXVBKXRD-UHFFFAOYSA-N
MW313.18 g/mol
LogP5.13
Rot. Bonds1

About 3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione

3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 43660323) has the molecular formula C13H7Cl2FN2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione
PubChem CID43660323
Molecular FormulaC13H7Cl2FN2S
Molecular Weight313.18 g/mol
Exact Mass311.97
IUPAC Name3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2-c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H7Cl2FN2S/c14-7-1-3-9(15)12(5-7)18-11-4-2-8(16)6-10(11)17-13(18)19/h1-6H,(H,17,19)
InChIKeyJLCCAYOXVBKXRD-UHFFFAOYSA-N
XLogP5.13
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.18
LogP ≤ 55.13
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-chloro-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43659444
3-(5-chloro-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661017
6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 107529212
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 107613775
6-fluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 55221176
6-chloro-3-(2-fluoro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 43659486
3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 107613814
3-(2-fluoro-5-methylphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43660881
3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547662
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314
3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660811
3-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1H-benzimidazole-2-thione
CID 43660608

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione (CID 43660323) is 3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione is Fc1ccc2c(c1)[nH]c(=S)n2-c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is JLCCAYOXVBKXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2FN2S/c14-7-1-3-9(15)12(5-7)18-11-4-2-8(16)6-10(11)17-13(18)19/h1-6H,(H,17,19).
What are the key properties of 3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione?
3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 313.18 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).