6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione

C16H15FN2S — CID 63547117

IUPAC6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1cccc(CCn2c(=S)[nH]c3cc(F)ccc32)c1
InChIInChI=1S/C16H15FN2S/c1-11-3-2-4-12(9-11)7-8-19-15-6-5-13(17)10-14(15)18-16(19)20/h2-6,9-10H,7-8H2,1H3,(H,18,20)
InChIKeyAXZCGSSOXOLOOA-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.39
Rot. Bonds3

About 6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione

6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 63547117) has the molecular formula C16H15FN2S and a molecular weight of 286.38 g/mol. Its IUPAC name is 6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
PubChem CID63547117
Molecular FormulaC16H15FN2S
Molecular Weight286.38 g/mol
Exact Mass286.09
IUPAC Name6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1cccc(CCn2c(=S)[nH]c3cc(F)ccc32)c1
InChIInChI=1S/C16H15FN2S/c1-11-3-2-4-12(9-11)7-8-19-15-6-5-13(17)10-14(15)18-16(19)20/h2-6,9-10H,7-8H2,1H3,(H,18,20)
InChIKeyAXZCGSSOXOLOOA-UHFFFAOYSA-N
XLogP4.39
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.39
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 6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione (CID 63547117) is 6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione is Cc1cccc(CCn2c(=S)[nH]c3cc(F)ccc32)c1.
What is the InChIKey of 6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is AXZCGSSOXOLOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2S/c1-11-3-2-4-12(9-11)7-8-19-15-6-5-13(17)10-14(15)18-16(19)20/h2-6,9-10H,7-8H2,1H3,(H,18,20).
What are the key properties of 6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione?
6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 286.38 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 63547117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).