3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione

C15H13FN2O2S — CID 43660460

IUPAC3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(F)ccc32)cc1OC
InChIInChI=1S/C15H13FN2O2S/c1-19-13-6-4-10(8-14(13)20-2)18-12-5-3-9(16)7-11(12)17-15(18)21/h3-8H,1-2H3,(H,17,21)
InChIKeyRHASXVWBTKUDFQ-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.84
Rot. Bonds3

About 3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione

3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 43660460) has the molecular formula C15H13FN2O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
PubChem CID43660460
Molecular FormulaC15H13FN2O2S
Molecular Weight304.35 g/mol
Exact Mass304.07
IUPAC Name3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(F)ccc32)cc1OC
InChIInChI=1S/C15H13FN2O2S/c1-19-13-6-4-10(8-14(13)20-2)18-12-5-3-9(16)7-11(12)17-15(18)21/h3-8H,1-2H3,(H,17,21)
InChIKeyRHASXVWBTKUDFQ-UHFFFAOYSA-N
XLogP3.84
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylphenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660359
3-(4-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660811
6-fluoro-3-(3-methylphenyl)-1H-benzimidazole-2-thione
CID 43660815
3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547109
5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 114840171
3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599093
5,6-dimethoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
CID 83005908
5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione
CID 66099769
6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
CID 63599629
3-(3-bromo-4-methoxyphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508445
3-(4-bromo-3-methoxyphenyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
CID 82859760
6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 63598212

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione (CID 43660460) is 3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione is COc1ccc(-n2c(=S)[nH]c3cc(F)ccc32)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is RHASXVWBTKUDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S/c1-19-13-6-4-10(8-14(13)20-2)18-12-5-3-9(16)7-11(12)17-15(18)21/h3-8H,1-2H3,(H,17,21).
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione?
3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 304.35 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).