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

C10H11FN2OS — CID 43660139

IUPAC6-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
SMILESCOCCn1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C10H11FN2OS/c1-14-5-4-13-9-3-2-7(11)6-8(9)12-10(13)15/h2-3,6H,4-5H2,1H3,(H,12,15)
InChIKeyHVTRYBDOMRUWSE-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.48
Rot. Bonds3

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

6-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione (PubChem CID 43660139) has the molecular formula C10H11FN2OS and a molecular weight of 226.28 g/mol. Its IUPAC name is 6-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
PubChem CID43660139
Molecular FormulaC10H11FN2OS
Molecular Weight226.28 g/mol
Exact Mass226.06
IUPAC Name6-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
SMILESCOCCn1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C10H11FN2OS/c1-14-5-4-13-9-3-2-7(11)6-8(9)12-10(13)15/h2-3,6H,4-5H2,1H3,(H,12,15)
InChIKeyHVTRYBDOMRUWSE-UHFFFAOYSA-N
XLogP2.48
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.48
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-3-(2-methoxyethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione (CID 43660139) is 6-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione is COCCn1c(=S)[nH]c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione?
The InChIKey is HVTRYBDOMRUWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2OS/c1-14-5-4-13-9-3-2-7(11)6-8(9)12-10(13)15/h2-3,6H,4-5H2,1H3,(H,12,15).
What are the key properties of 6-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione?
6-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione has a molecular weight of 226.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).