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

C13H17FN2O2S — CID 55215303

IUPAC3-(3-ethoxypropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCCOCCCn1c(=S)[nH]c2cc(F)c(OC)cc21
InChIInChI=1S/C13H17FN2O2S/c1-3-18-6-4-5-16-11-8-12(17-2)9(14)7-10(11)15-13(16)19/h7-8H,3-6H2,1-2H3,(H,15,19)
InChIKeyALVSFABESHXKPP-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.27
Rot. Bonds6

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

3-(3-ethoxypropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 55215303) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-ethoxypropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
PubChem CID55215303
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name3-(3-ethoxypropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCCOCCCn1c(=S)[nH]c2cc(F)c(OC)cc21
InChIInChI=1S/C13H17FN2O2S/c1-3-18-6-4-5-16-11-8-12(17-2)9(14)7-10(11)15-13(16)19/h7-8H,3-6H2,1-2H3,(H,15,19)
InChIKeyALVSFABESHXKPP-UHFFFAOYSA-N
XLogP3.27
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-ethoxypropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (CID 55215303) is 3-(3-ethoxypropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-ethoxypropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-ethoxypropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is CCOCCCn1c(=S)[nH]c2cc(F)c(OC)cc21.
What is the InChIKey of 3-(3-ethoxypropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is ALVSFABESHXKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-3-18-6-4-5-16-11-8-12(17-2)9(14)7-10(11)15-13(16)19/h7-8H,3-6H2,1-2H3,(H,15,19).
What are the key properties of 3-(3-ethoxypropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
3-(3-ethoxypropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 284.36 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 55215303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).