5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione

C14H12F2N2OS — CID 115508228

IUPAC5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
SMILESCC(Cc1ccco1)n1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C14H12F2N2OS/c1-8(5-10-3-2-4-19-10)18-12-7-9(15)6-11(16)13(12)17-14(18)20/h2-4,6-8H,5H2,1H3,(H,17,20)
InChIKeyLRKCCNHBGWQLFY-UHFFFAOYSA-N
MW294.33 g/mol
LogP4.37
Rot. Bonds3

About 5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione

5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione (PubChem CID 115508228) has the molecular formula C14H12F2N2OS and a molecular weight of 294.33 g/mol. Its IUPAC name is 5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
PubChem CID115508228
Molecular FormulaC14H12F2N2OS
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
SMILESCC(Cc1ccco1)n1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C14H12F2N2OS/c1-8(5-10-3-2-4-19-10)18-12-7-9(15)6-11(16)13(12)17-14(18)20/h2-4,6-8H,5H2,1H3,(H,17,20)
InChIKeyLRKCCNHBGWQLFY-UHFFFAOYSA-N
XLogP4.37
TPSA33.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
CID 115469957
2-(chloromethyl)-4,6-difluoro-1-[1-(furan-2-yl)propan-2-yl]benzimidazole
CID 115509302
3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione
CID 115551754
7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
CID 63545861
3-[1-(furan-2-yl)propan-2-yl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138432
2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
CID 115508222
5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508350
5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione
CID 115508416
4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione
CID 61472377
5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737714
5,7-difluoro-3-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508329
7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione
CID 113477786

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione?
The IUPAC name of 5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione (CID 115508228) is 5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione is CC(Cc1ccco1)n1c(=S)[nH]c2c(F)cc(F)cc21.
What is the InChIKey of 5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione?
The InChIKey is LRKCCNHBGWQLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2OS/c1-8(5-10-3-2-4-19-10)18-12-7-9(15)6-11(16)13(12)17-14(18)20/h2-4,6-8H,5H2,1H3,(H,17,20).
What are the key properties of 5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione?
5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione has a molecular weight of 294.33 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115508228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).