7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione

C16H14F2N2S — CID 63545861

IUPAC7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
SMILESCC(Cc1ccc(F)cc1)n1c(=S)[nH]c2c(F)cccc21
InChIInChI=1S/C16H14F2N2S/c1-10(9-11-5-7-12(17)8-6-11)20-14-4-2-3-13(18)15(14)19-16(20)21/h2-8,10H,9H2,1H3,(H,19,21)
InChIKeyQJQUUYMCRKPISB-UHFFFAOYSA-N
MW304.37 g/mol
LogP4.78
Rot. Bonds3

About 7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione

7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione (PubChem CID 63545861) has the molecular formula C16H14F2N2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
PubChem CID63545861
Molecular FormulaC16H14F2N2S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
SMILESCC(Cc1ccc(F)cc1)n1c(=S)[nH]c2c(F)cccc21
InChIInChI=1S/C16H14F2N2S/c1-10(9-11-5-7-12(17)8-6-11)20-14-4-2-3-13(18)15(14)19-16(20)21/h2-8,10H,9H2,1H3,(H,19,21)
InChIKeyQJQUUYMCRKPISB-UHFFFAOYSA-N
XLogP4.78
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545490
7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione
CID 113477786
4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
CID 63545501
7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 60790254
7-fluoro-3-(1-thiophen-2-ylbutyl)-1H-benzimidazole-2-thione
CID 63546020
5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
CID 115508228
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione
CID 79242526
3-[(2,5-difluorophenyl)methyl]-7-fluoro-1H-benzimidazole-2-thione
CID 63795000
7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 104836476
7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 104836351
7-fluoro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114113671
3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60789138

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione (CID 63545861) is 7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione is CC(Cc1ccc(F)cc1)n1c(=S)[nH]c2c(F)cccc21.
What is the InChIKey of 7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione?
The InChIKey is QJQUUYMCRKPISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2S/c1-10(9-11-5-7-12(17)8-6-11)20-14-4-2-3-13(18)15(14)19-16(20)21/h2-8,10H,9H2,1H3,(H,19,21).
What are the key properties of 7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione?
7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione has a molecular weight of 304.37 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 63545861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).