3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione

C11H11FN2S — CID 43659824

IUPAC3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2CC1CC1
InChIInChI=1S/C11H11FN2S/c12-8-3-4-10-9(5-8)13-11(15)14(10)6-7-1-2-7/h3-5,7H,1-2,6H2,(H,13,15)
InChIKeyGXUIMYXMDHLNSA-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.25
Rot. Bonds2

About 3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione

3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 43659824) has the molecular formula C11H11FN2S and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione
PubChem CID43659824
Molecular FormulaC11H11FN2S
Molecular Weight222.29 g/mol
Exact Mass222.06
IUPAC Name3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2CC1CC1
InChIInChI=1S/C11H11FN2S/c12-8-3-4-10-9(5-8)13-11(15)14(10)6-7-1-2-7/h3-5,7H,1-2,6H2,(H,13,15)
InChIKeyGXUIMYXMDHLNSA-UHFFFAOYSA-N
XLogP3.25
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.25
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-ethyl-6-fluoro-1H-benzimidazole-2-thione
CID 43660035
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501826
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 66409097
3-(cyclohexylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501831
6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione
CID 113487852
3-[(2,5-difluorophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 63795001
3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83008052
5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501
6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione
CID 113327851
3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione
CID 103462818
4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid
CID 172832405

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione (CID 43659824) is 3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione is Fc1ccc2c(c1)[nH]c(=S)n2CC1CC1.
What is the InChIKey of 3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is GXUIMYXMDHLNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2S/c12-8-3-4-10-9(5-8)13-11(15)14(10)6-7-1-2-7/h3-5,7H,1-2,6H2,(H,13,15).
What are the key properties of 3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione?
3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 222.29 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).