3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione

C16H15FN2OS — CID 63599093

IUPAC3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(C)c(C)c1
InChIInChI=1S/C16H15FN2OS/c1-9-4-5-11(6-10(9)2)19-14-8-15(20-3)12(17)7-13(14)18-16(19)21/h4-8H,1-3H3,(H,18,21)
InChIKeyJOIFCVYITCEDKG-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.45
Rot. Bonds2

About 3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione

3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 63599093) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
PubChem CID63599093
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(C)c(C)c1
InChIInChI=1S/C16H15FN2OS/c1-9-4-5-11(6-10(9)2)19-14-8-15(20-3)12(17)7-13(14)18-16(19)21/h4-8H,1-3H3,(H,18,21)
InChIKeyJOIFCVYITCEDKG-UHFFFAOYSA-N
XLogP4.45
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (CID 63599093) is 3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(C)c(C)c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is JOIFCVYITCEDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c1-9-4-5-11(6-10(9)2)19-14-8-15(20-3)12(17)7-13(14)18-16(19)21/h4-8H,1-3H3,(H,18,21).
What are the key properties of 3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 302.37 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 63599093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).