3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione

C15H13FN2S — CID 115551997

IUPAC3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCc1cc(F)cc(-n2c(=S)[nH]c3cccc(C)c32)c1
InChIInChI=1S/C15H13FN2S/c1-9-6-11(16)8-12(7-9)18-14-10(2)4-3-5-13(14)17-15(18)19/h3-8H,1-2H3,(H,17,19)
InChIKeyNCRYIZHTYKVREH-UHFFFAOYSA-N
MW272.35 g/mol
LogP4.44
Rot. Bonds1

About 3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione

3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione (PubChem CID 115551997) has the molecular formula C15H13FN2S and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
PubChem CID115551997
Molecular FormulaC15H13FN2S
Molecular Weight272.35 g/mol
Exact Mass272.08
IUPAC Name3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCc1cc(F)cc(-n2c(=S)[nH]c3cccc(C)c32)c1
InChIInChI=1S/C15H13FN2S/c1-9-6-11(16)8-12(7-9)18-14-10(2)4-3-5-13(14)17-15(18)19/h3-8H,1-2H3,(H,17,19)
InChIKeyNCRYIZHTYKVREH-UHFFFAOYSA-N
XLogP4.44
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.44
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

3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551666
3-(4-fluoro-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551891
3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551624
3-(2-fluoro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551673
3-(3-iodophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 113333916
3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551632
3-(4-fluoro-2-methoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551805
4-methyl-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 115551617
3-(2-chloro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551678
7-chloro-3-(3-fluoro-5-methylphenyl)-1H-benzimidazole-2-thione
CID 104836550
3-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551695
3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551722

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione (CID 115551997) is 3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione is Cc1cc(F)cc(-n2c(=S)[nH]c3cccc(C)c32)c1.
What is the InChIKey of 3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is NCRYIZHTYKVREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2S/c1-9-6-11(16)8-12(7-9)18-14-10(2)4-3-5-13(14)17-15(18)19/h3-8H,1-2H3,(H,17,19).
What are the key properties of 3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione?
3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 272.35 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).