3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

C14H9F3N2S — CID 103592052

IUPAC3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(F)c(F)c1
InChIInChI=1S/C14H9F3N2S/c1-7-4-13-12(6-10(7)16)18-14(20)19(13)8-2-3-9(15)11(17)5-8/h2-6H,1H3,(H,18,20)
InChIKeyKSQUXJAEZFAQAV-UHFFFAOYSA-N
MW294.30 g/mol
LogP4.41
Rot. Bonds1

About 3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (PubChem CID 103592052) has the molecular formula C14H9F3N2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
PubChem CID103592052
Molecular FormulaC14H9F3N2S
Molecular Weight294.30 g/mol
Exact Mass294.04
IUPAC Name3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(F)c(F)c1
InChIInChI=1S/C14H9F3N2S/c1-7-4-13-12(6-10(7)16)18-14(20)19(13)8-2-3-9(15)11(17)5-8/h2-6H,1H3,(H,18,20)
InChIKeyKSQUXJAEZFAQAV-UHFFFAOYSA-N
XLogP4.41
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 54.41
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-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione
CID 103592032
6-fluoro-5-methyl-3-(2-methylphenyl)-1H-benzimidazole-2-thione
CID 103592074
6-chloro-3-(3-chloro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66079408
3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599093
6-fluoro-5-methyl-3-(1-methylpyrazol-4-yl)-1H-benzimidazole-2-thione
CID 103592390
3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592038
3-(3-bromo-2-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107636769
1-(4-fluoro-3-methylphenyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79296192
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107613783
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
5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 114840171

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (CID 103592052) is 3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is KSQUXJAEZFAQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2S/c1-7-4-13-12(6-10(7)16)18-14(20)19(13)8-2-3-9(15)11(17)5-8/h2-6H,1H3,(H,18,20).
What are the key properties of 3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 294.30 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).