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

C15H13FN2OS — CID 63599629

IUPAC6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(C)cc1
InChIInChI=1S/C15H13FN2OS/c1-9-3-5-10(6-4-9)18-13-8-14(19-2)11(16)7-12(13)17-15(18)20/h3-8H,1-2H3,(H,17,20)
InChIKeyMZPHVDMUQDEXJH-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.14
Rot. Bonds2

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

6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione (PubChem CID 63599629) has the molecular formula C15H13FN2OS and a molecular weight of 288.35 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
PubChem CID63599629
Molecular FormulaC15H13FN2OS
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC Name6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(C)cc1
InChIInChI=1S/C15H13FN2OS/c1-9-3-5-10(6-4-9)18-13-8-14(19-2)11(16)7-12(13)17-15(18)20/h3-8H,1-2H3,(H,17,20)
InChIKeyMZPHVDMUQDEXJH-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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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione (CID 63599629) is 6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(C)cc1.
What is the InChIKey of 6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is MZPHVDMUQDEXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2OS/c1-9-3-5-10(6-4-9)18-13-8-14(19-2)11(16)7-12(13)17-15(18)20/h3-8H,1-2H3,(H,17,20).
What are the key properties of 6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione?
6-fluoro-5-methoxy-3-(4-methylphenyl)-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 6-fluoro-5-methoxy-3-(4-methylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63599629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).