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

C13H8ClFN2S — CID 104836172

IUPAC7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
SMILESFc1cccc(-n2c(=S)[nH]c3c(Cl)cccc32)c1
InChIInChI=1S/C13H8ClFN2S/c14-10-5-2-6-11-12(10)16-13(18)17(11)9-4-1-3-8(15)7-9/h1-7H,(H,16,18)
InChIKeyFWFVOJAEWMXZHX-UHFFFAOYSA-N
MW278.74 g/mol
LogP4.48
Rot. Bonds1

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

7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione (PubChem CID 104836172) has the molecular formula C13H8ClFN2S and a molecular weight of 278.74 g/mol. Its IUPAC name is 7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
PubChem CID104836172
Molecular FormulaC13H8ClFN2S
Molecular Weight278.74 g/mol
Exact Mass278.01
IUPAC Name7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
SMILESFc1cccc(-n2c(=S)[nH]c3c(Cl)cccc32)c1
InChIInChI=1S/C13H8ClFN2S/c14-10-5-2-6-11-12(10)16-13(18)17(11)9-4-1-3-8(15)7-9/h1-7H,(H,16,18)
InChIKeyFWFVOJAEWMXZHX-UHFFFAOYSA-N
XLogP4.48
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 54.48
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

7-chloro-3-(3,5-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836238
7-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 60788527
7-chloro-3-(3-fluoro-5-methylphenyl)-1H-benzimidazole-2-thione
CID 104836550
7-chloro-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836216
3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 29067670
3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione
CID 104836184
3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione
CID 104836205
7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 104836351
3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60788639
7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione
CID 107601261
7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104836663
3-(5-bromo-4-fluoro-2-methylphenyl)-7-chloro-1H-benzimidazole-2-thione
CID 107593025

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione (CID 104836172) is 7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione is Fc1cccc(-n2c(=S)[nH]c3c(Cl)cccc32)c1.
What is the InChIKey of 7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione?
The InChIKey is FWFVOJAEWMXZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2S/c14-10-5-2-6-11-12(10)16-13(18)17(11)9-4-1-3-8(15)7-9/h1-7H,(H,16,18).
What are the key properties of 7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione?
7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione has a molecular weight of 278.74 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).