3-ethyl-6-fluoro-1H-benzimidazole-2-thione

C9H9FN2S — CID 43660035

IUPAC3-ethyl-6-fluoro-1H-benzimidazole-2-thione
SMILESCCn1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C9H9FN2S/c1-2-12-8-4-3-6(10)5-7(8)11-9(12)13/h3-5H,2H2,1H3,(H,11,13)
InChIKeyUCERKYRHPVHRTD-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.86
Rot. Bonds1

About 3-ethyl-6-fluoro-1H-benzimidazole-2-thione

3-ethyl-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 43660035) has the molecular formula C9H9FN2S and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-ethyl-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-ethyl-6-fluoro-1H-benzimidazole-2-thione
PubChem CID43660035
Molecular FormulaC9H9FN2S
Molecular Weight196.25 g/mol
Exact Mass196.05
IUPAC Name3-ethyl-6-fluoro-1H-benzimidazole-2-thione
SMILESCCn1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C9H9FN2S/c1-2-12-8-4-3-6(10)5-7(8)11-9(12)13/h3-5H,2H2,1H3,(H,11,13)
InChIKeyUCERKYRHPVHRTD-UHFFFAOYSA-N
XLogP2.86
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.86
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

3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione
CID 103462818
3-[(2,5-difluorophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 63795001
3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43659824
3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 106301758
6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione
CID 113327851
2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide
CID 43661139
6-fluoro-3-[(2-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 63302657
6-fluoro-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547117
1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
CID 4961642
3-[(2-bromophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 61414239
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 106374805
6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 81177160

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-ethyl-6-fluoro-1H-benzimidazole-2-thione (CID 43660035) is 3-ethyl-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-ethyl-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-ethyl-6-fluoro-1H-benzimidazole-2-thione is CCn1c(=S)[nH]c2cc(F)ccc21.
What is the InChIKey of 3-ethyl-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is UCERKYRHPVHRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2S/c1-2-12-8-4-3-6(10)5-7(8)11-9(12)13/h3-5H,2H2,1H3,(H,11,13).
What are the key properties of 3-ethyl-6-fluoro-1H-benzimidazole-2-thione?
3-ethyl-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 196.25 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).