5-fluoro-6-methoxy-1,3-dihydrobenzimidazole-2-thione

C8H7FN2OS — CID 14685756

IUPAC5-fluoro-6-methoxy-1,3-dihydrobenzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)[nH]c2cc1F
InChIInChI=1S/C8H7FN2OS/c1-12-7-3-6-5(2-4(7)9)10-8(13)11-6/h2-3H,1H3,(H2,10,11,13)
InChIKeyHGHXKCLWSSSBCW-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.37
Rot. Bonds1

About 5-fluoro-6-methoxy-1,3-dihydrobenzimidazole-2-thione

5-fluoro-6-methoxy-1,3-dihydrobenzimidazole-2-thione (PubChem CID 14685756) has the molecular formula C8H7FN2OS and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-fluoro-6-methoxy-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-6-methoxy-1,3-dihydrobenzimidazole-2-thione
PubChem CID14685756
Molecular FormulaC8H7FN2OS
Molecular Weight198.22 g/mol
Exact Mass198.03
IUPAC Name5-fluoro-6-methoxy-1,3-dihydrobenzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)[nH]c2cc1F
InChIInChI=1S/C8H7FN2OS/c1-12-7-3-6-5(2-4(7)9)10-8(13)11-6/h2-3H,1H3,(H2,10,11,13)
InChIKeyHGHXKCLWSSSBCW-UHFFFAOYSA-N
XLogP2.37
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.37
H-Bond Donors ≤ 52
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 5-fluoro-6-methoxy-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-fluoro-6-methoxy-1,3-dihydrobenzimidazole-2-thione (CID 14685756) is 5-fluoro-6-methoxy-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-6-methoxy-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-fluoro-6-methoxy-1,3-dihydrobenzimidazole-2-thione is COc1cc2[nH]c(=S)[nH]c2cc1F.
What is the InChIKey of 5-fluoro-6-methoxy-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is HGHXKCLWSSSBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2OS/c1-12-7-3-6-5(2-4(7)9)10-8(13)11-6/h2-3H,1H3,(H2,10,11,13).
What are the key properties of 5-fluoro-6-methoxy-1,3-dihydrobenzimidazole-2-thione?
5-fluoro-6-methoxy-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 198.22 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-methoxy-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 14685756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).