3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione

C15H12F2N2OS — CID 103586537

IUPAC3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione
SMILESCOc1ccc2c(c1)[nH]c(=S)n2-c1cc(F)c(C)cc1F
InChIInChI=1S/C15H12F2N2OS/c1-8-5-11(17)14(7-10(8)16)19-13-4-3-9(20-2)6-12(13)18-15(19)21/h3-7H,1-2H3,(H,18,21)
InChIKeyNWRWEXXRRAZNGU-UHFFFAOYSA-N
MW306.34 g/mol
LogP4.28
Rot. Bonds2

About 3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione

3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione (PubChem CID 103586537) has the molecular formula C15H12F2N2OS and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione
PubChem CID103586537
Molecular FormulaC15H12F2N2OS
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione
SMILESCOc1ccc2c(c1)[nH]c(=S)n2-c1cc(F)c(C)cc1F
InChIInChI=1S/C15H12F2N2OS/c1-8-5-11(17)14(7-10(8)16)19-13-4-3-9(20-2)6-12(13)18-15(19)21/h3-7H,1-2H3,(H,18,21)
InChIKeyNWRWEXXRRAZNGU-UHFFFAOYSA-N
XLogP4.28
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 54.28
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

6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 103586540
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107613783
6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione
CID 66080924
6-bromo-3-(2-bromo-5-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088419
3-(3-chloro-5-fluorophenyl)-6-methoxy-1H-benzimidazole-2-thione
CID 107368049
3-(2-fluoro-5-methylphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43660881
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 107613775
3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 82801636
6-fluoro-5-methyl-3-(2-methylphenyl)-1H-benzimidazole-2-thione
CID 103592074
3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661116
4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile
CID 129299370
6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione
CID 103592032

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione (CID 103586537) is 3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione is COc1ccc2c(c1)[nH]c(=S)n2-c1cc(F)c(C)cc1F.
What is the InChIKey of 3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione?
The InChIKey is NWRWEXXRRAZNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2OS/c1-8-5-11(17)14(7-10(8)16)19-13-4-3-9(20-2)6-12(13)18-15(19)21/h3-7H,1-2H3,(H,18,21).
What are the key properties of 3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione?
3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione has a molecular weight of 306.34 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 103586537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).