3-(3-ethoxypropyl)-6-fluoro-1H-benzimidazole-2-thione

C12H15FN2OS — CID 43660098

IUPAC3-(3-ethoxypropyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESCCOCCCn1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C12H15FN2OS/c1-2-16-7-3-6-15-11-5-4-9(13)8-10(11)14-12(15)17/h4-5,8H,2-3,6-7H2,1H3,(H,14,17)
InChIKeyOAFVUERPRSJJTC-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.26
Rot. Bonds5

About 3-(3-ethoxypropyl)-6-fluoro-1H-benzimidazole-2-thione

3-(3-ethoxypropyl)-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 43660098) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-ethoxypropyl)-6-fluoro-1H-benzimidazole-2-thione
PubChem CID43660098
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name3-(3-ethoxypropyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESCCOCCCn1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C12H15FN2OS/c1-2-16-7-3-6-15-11-5-4-9(13)8-10(11)14-12(15)17/h4-5,8H,2-3,6-7H2,1H3,(H,14,17)
InChIKeyOAFVUERPRSJJTC-UHFFFAOYSA-N
XLogP3.26
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropyl)-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-ethoxypropyl)-6-fluoro-1H-benzimidazole-2-thione (CID 43660098) is 3-(3-ethoxypropyl)-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-ethoxypropyl)-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-ethoxypropyl)-6-fluoro-1H-benzimidazole-2-thione is CCOCCCn1c(=S)[nH]c2cc(F)ccc21.
What is the InChIKey of 3-(3-ethoxypropyl)-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is OAFVUERPRSJJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-2-16-7-3-6-15-11-5-4-9(13)8-10(11)14-12(15)17/h4-5,8H,2-3,6-7H2,1H3,(H,14,17).
What are the key properties of 3-(3-ethoxypropyl)-6-fluoro-1H-benzimidazole-2-thione?
3-(3-ethoxypropyl)-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 254.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropyl)-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).