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

C13H14F4N2OS — CID 115520845

IUPAC6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2CCCCC(F)(F)F
InChIInChI=1S/C13H14F4N2OS/c1-20-11-7-10-9(6-8(11)14)18-12(21)19(10)5-3-2-4-13(15,16)17/h6-7H,2-5H2,1H3,(H,18,21)
InChIKeyPQAGFUWXYWATON-UHFFFAOYSA-N
MW322.33 g/mol
LogP4.58
Rot. Bonds5

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

6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione (PubChem CID 115520845) has the molecular formula C13H14F4N2OS and a molecular weight of 322.33 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
PubChem CID115520845
Molecular FormulaC13H14F4N2OS
Molecular Weight322.33 g/mol
Exact Mass322.08
IUPAC Name6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2CCCCC(F)(F)F
InChIInChI=1S/C13H14F4N2OS/c1-20-11-7-10-9(6-8(11)14)18-12(21)19(10)5-3-2-4-13(15,16)17/h6-7H,2-5H2,1H3,(H,18,21)
InChIKeyPQAGFUWXYWATON-UHFFFAOYSA-N
XLogP4.58
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione
CID 63598397
6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione
CID 63598040
3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599270
5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520864
6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520840
6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 103592294
6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 63599798
6-fluoro-5-methoxy-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831218
3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599267
3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide
CID 106276676
6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520857
6-fluoro-5-methoxy-3-(2-pyridin-2-ylethyl)-1H-benzimidazole-2-thione
CID 63597511

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione (CID 115520845) is 6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2CCCCC(F)(F)F.
What is the InChIKey of 6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione?
The InChIKey is PQAGFUWXYWATON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2OS/c1-20-11-7-10-9(6-8(11)14)18-12(21)19(10)5-3-2-4-13(15,16)17/h6-7H,2-5H2,1H3,(H,18,21).
What are the key properties of 6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione?
6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione has a molecular weight of 322.33 g/mol, XLogP of 4.58, 5 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-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115520845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).