3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione

C16H16N2O2S — CID 115551624

IUPAC3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCOc1cc(OC)cc(-n2c(=S)[nH]c3cccc(C)c32)c1
InChIInChI=1S/C16H16N2O2S/c1-10-5-4-6-14-15(10)18(16(21)17-14)11-7-12(19-2)9-13(8-11)20-3/h4-9H,1-3H3,(H,17,21)
InChIKeyNVBQXPUHCTUNSB-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.01
Rot. Bonds3

About 3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione

3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione (PubChem CID 115551624) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
PubChem CID115551624
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione
SMILESCOc1cc(OC)cc(-n2c(=S)[nH]c3cccc(C)c32)c1
InChIInChI=1S/C16H16N2O2S/c1-10-5-4-6-14-15(10)18(16(21)17-14)11-7-12(19-2)9-13(8-11)20-3/h4-9H,1-3H3,(H,17,21)
InChIKeyNVBQXPUHCTUNSB-UHFFFAOYSA-N
XLogP4.01
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.01
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-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551666
3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551997
3-(3-iodophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 113333916
3-(4-fluoro-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551891
3-(4-bromo-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551632
3-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551641
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-(4-butylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551695
3-(5-bromo-2-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551722
3-(2-chloro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551678
3-(2-fluoro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551673

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione (CID 115551624) is 3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione is COc1cc(OC)cc(-n2c(=S)[nH]c3cccc(C)c32)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione?
The InChIKey is NVBQXPUHCTUNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10-5-4-6-14-15(10)18(16(21)17-14)11-7-12(19-2)9-13(8-11)20-3/h4-9H,1-3H3,(H,17,21).
What are the key properties of 3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione?
3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione has a molecular weight of 300.38 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-4-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).