6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione

C11H10F4N2S — CID 103592294

IUPAC6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2CCC(F)(F)F
InChIInChI=1S/C11H10F4N2S/c1-6-4-9-8(5-7(6)12)16-10(18)17(9)3-2-11(13,14)15/h4-5H,2-3H2,1H3,(H,16,18)
InChIKeyLNZHQHZZZQMIPR-UHFFFAOYSA-N
MW278.27 g/mol
LogP4.10
Rot. Bonds2

About 6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione

6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione (PubChem CID 103592294) has the molecular formula C11H10F4N2S and a molecular weight of 278.27 g/mol. Its IUPAC name is 6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
PubChem CID103592294
Molecular FormulaC11H10F4N2S
Molecular Weight278.27 g/mol
Exact Mass278.05
IUPAC Name6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2CCC(F)(F)F
InChIInChI=1S/C11H10F4N2S/c1-6-4-9-8(5-7(6)12)16-10(18)17(9)3-2-11(13,14)15/h4-5H,2-3H2,1H3,(H,16,18)
InChIKeyLNZHQHZZZQMIPR-UHFFFAOYSA-N
XLogP4.10
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 54.10
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

5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 115470095
6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520845
6-fluoro-5-methyl-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431342
6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 103592383
3-(2-cyclohexyloxyethyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592315
6-fluoro-5-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 103592296
6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione
CID 113327851
3-[(4-bromophenyl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592073
N-butan-2-yl-3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 103592234
6-fluoro-3-(3-methoxy-2-methylpropyl)-5-methyl-1H-benzimidazole-2-thione
CID 103592245
5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520864
6-fluoro-5-methyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 103592532

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione (CID 103592294) is 6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2CCC(F)(F)F.
What is the InChIKey of 6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione?
The InChIKey is LNZHQHZZZQMIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2S/c1-6-4-9-8(5-7(6)12)16-10(18)17(9)3-2-11(13,14)15/h4-5H,2-3H2,1H3,(H,16,18).
What are the key properties of 6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione?
6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione has a molecular weight of 278.27 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).