5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione

C15H13FN2OS — CID 62378212

IUPAC5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione
SMILESCOCc1cccc(-n2c(=S)[nH]c3ccc(F)cc32)c1
InChIInChI=1S/C15H13FN2OS/c1-19-9-10-3-2-4-12(7-10)18-14-8-11(16)5-6-13(14)17-15(18)20/h2-8H,9H2,1H3,(H,17,20)
InChIKeyVWRFWDDQEUAXBC-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.97
Rot. Bonds3

About 5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione

5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione (PubChem CID 62378212) has the molecular formula C15H13FN2OS and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione
PubChem CID62378212
Molecular FormulaC15H13FN2OS
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC Name5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione
SMILESCOCc1cccc(-n2c(=S)[nH]c3ccc(F)cc32)c1
InChIInChI=1S/C15H13FN2OS/c1-19-9-10-3-2-4-12(7-10)18-14-8-11(16)5-6-13(14)17-15(18)20/h2-8H,9H2,1H3,(H,17,20)
InChIKeyVWRFWDDQEUAXBC-UHFFFAOYSA-N
XLogP3.97
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.97
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 5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione (CID 62378212) is 5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione is COCc1cccc(-n2c(=S)[nH]c3ccc(F)cc32)c1.
What is the InChIKey of 5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione?
The InChIKey is VWRFWDDQEUAXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2OS/c1-19-9-10-3-2-4-12(7-10)18-14-8-11(16)5-6-13(14)17-15(18)20/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of 5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione?
5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione has a molecular weight of 288.35 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[3-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 62378212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).