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

C14H10BrFN2S — CID 63545824

IUPAC3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1cc(-n2c(=S)[nH]c3ccc(F)cc32)ccc1Br
InChIInChI=1S/C14H10BrFN2S/c1-8-6-10(3-4-11(8)15)18-13-7-9(16)2-5-12(13)17-14(18)19/h2-7H,1H3,(H,17,19)
InChIKeyWMICAENNOKQHEA-UHFFFAOYSA-N
MW337.22 g/mol
LogP4.90
Rot. Bonds1

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

3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 63545824) has the molecular formula C14H10BrFN2S and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID63545824
Molecular FormulaC14H10BrFN2S
Molecular Weight337.22 g/mol
Exact Mass335.97
IUPAC Name3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1cc(-n2c(=S)[nH]c3ccc(F)cc32)ccc1Br
InChIInChI=1S/C14H10BrFN2S/c1-8-6-10(3-4-11(8)15)18-13-7-9(16)2-5-12(13)17-14(18)19/h2-7H,1H3,(H,17,19)
InChIKeyWMICAENNOKQHEA-UHFFFAOYSA-N
XLogP4.90
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione (CID 63545824) is 3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione is Cc1cc(-n2c(=S)[nH]c3ccc(F)cc32)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is WMICAENNOKQHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2S/c1-8-6-10(3-4-11(8)15)18-13-7-9(16)2-5-12(13)17-14(18)19/h2-7H,1H3,(H,17,19).
What are the key properties of 3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione?
3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 337.22 g/mol, XLogP of 4.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 63545824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).