3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione

C15H13FN2OS — CID 115551805

IUPAC3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCOc1cc(F)ccc1-n1c(=S)[nH]c2cccc(C)c21
InChIInChI=1S/C15H13FN2OS/c1-9-4-3-5-11-14(9)18(15(20)17-11)12-7-6-10(16)8-13(12)19-2/h3-8H,1-2H3,(H,17,20)
InChIKeyIFZUDHLGBXINET-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.14
Rot. Bonds2

About 3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione

3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione (PubChem CID 115551805) has the molecular formula C15H13FN2OS and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
PubChem CID115551805
Molecular FormulaC15H13FN2OS
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC Name3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCOc1cc(F)ccc1-n1c(=S)[nH]c2cccc(C)c21
InChIInChI=1S/C15H13FN2OS/c1-9-4-3-5-11-14(9)18(15(20)17-11)12-7-6-10(16)8-13(12)19-2/h3-8H,1-2H3,(H,17,20)
InChIKeyIFZUDHLGBXINET-UHFFFAOYSA-N
XLogP4.14
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.14
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

4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione
CID 62531346
3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551641
3-(2-fluoro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551673
3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547109
3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551666
3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551624
3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551997
3-(2-chloro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551678
1-(4-fluoro-2-methoxyphenyl)-7-methylbenzimidazol-2-amine
CID 115552389
3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551722
3-(4-fluoro-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551891
3-(4-bromo-2,3-dichlorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 107791511

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione (CID 115551805) is 3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione is COc1cc(F)ccc1-n1c(=S)[nH]c2cccc(C)c21.
What is the InChIKey of 3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is IFZUDHLGBXINET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2OS/c1-9-4-3-5-11-14(9)18(15(20)17-11)12-7-6-10(16)8-13(12)19-2/h3-8H,1-2H3,(H,17,20).
What are the key properties of 3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione?
3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 288.35 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).