6-fluoro-5-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione

C15H15FN2OS — CID 103592160

IUPAC6-fluoro-5-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1ccc(C(C)n2c(=S)[nH]c3cc(F)c(C)cc32)o1
InChIInChI=1S/C15H15FN2OS/c1-8-6-13-12(7-11(8)16)17-15(20)18(13)10(3)14-5-4-9(2)19-14/h4-7,10H,1-3H3,(H,17,20)
InChIKeyOHQHDUZSNZXSII-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.66
Rot. Bonds2

About 6-fluoro-5-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione

6-fluoro-5-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 103592160) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 6-fluoro-5-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID103592160
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name6-fluoro-5-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1ccc(C(C)n2c(=S)[nH]c3cc(F)c(C)cc32)o1
InChIInChI=1S/C15H15FN2OS/c1-8-6-13-12(7-11(8)16)17-15(20)18(13)10(3)14-5-4-9(2)19-14/h4-7,10H,1-3H3,(H,17,20)
InChIKeyOHQHDUZSNZXSII-UHFFFAOYSA-N
XLogP4.66
TPSA33.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.66
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-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione (CID 103592160) is 6-fluoro-5-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione is Cc1ccc(C(C)n2c(=S)[nH]c3cc(F)c(C)cc32)o1.
What is the InChIKey of 6-fluoro-5-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is OHQHDUZSNZXSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c1-8-6-13-12(7-11(8)16)17-15(20)18(13)10(3)14-5-4-9(2)19-14/h4-7,10H,1-3H3,(H,17,20).
What are the key properties of 6-fluoro-5-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione?
6-fluoro-5-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 290.36 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).