6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione

C14H11FN2OS — CID 63598909

IUPAC6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2-c1ccccc1
InChIInChI=1S/C14H11FN2OS/c1-18-13-8-12-11(7-10(13)15)16-14(19)17(12)9-5-3-2-4-6-9/h2-8H,1H3,(H,16,19)
InChIKeyIGDZTUOYFUOZAK-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.84
Rot. Bonds2

About 6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione

6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione (PubChem CID 63598909) has the molecular formula C14H11FN2OS and a molecular weight of 274.32 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione
PubChem CID63598909
Molecular FormulaC14H11FN2OS
Molecular Weight274.32 g/mol
Exact Mass274.06
IUPAC Name6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2-c1ccccc1
InChIInChI=1S/C14H11FN2OS/c1-18-13-8-12-11(7-10(13)15)16-14(19)17(12)9-5-3-2-4-6-9/h2-8H,1H3,(H,16,19)
InChIKeyIGDZTUOYFUOZAK-UHFFFAOYSA-N
XLogP3.84
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.84
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-5-methoxy-3-phenyl-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione (CID 63598909) is 6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2-c1ccccc1.
What is the InChIKey of 6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione?
The InChIKey is IGDZTUOYFUOZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2OS/c1-18-13-8-12-11(7-10(13)15)16-14(19)17(12)9-5-3-2-4-6-9/h2-8H,1H3,(H,16,19).
What are the key properties of 6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione?
6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione has a molecular weight of 274.32 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-3-phenyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 63598909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).