3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione

C13H15FN2OS — CID 55215882

IUPAC3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2C1CC1(C)C
InChIInChI=1S/C13H15FN2OS/c1-13(2)6-11(13)16-9-5-10(17-3)7(14)4-8(9)15-12(16)18/h4-5,11H,6H2,1-3H3,(H,15,18)
InChIKeySIDKAEKGUMHDKU-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.82
Rot. Bonds2

About 3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione

3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 55215882) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
PubChem CID55215882
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2C1CC1(C)C
InChIInChI=1S/C13H15FN2OS/c1-13(2)6-11(13)16-9-5-10(17-3)7(14)4-8(9)15-12(16)18/h4-5,11H,6H2,1-3H3,(H,15,18)
InChIKeySIDKAEKGUMHDKU-UHFFFAOYSA-N
XLogP3.82
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (CID 55215882) is 3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2C1CC1(C)C.
What is the InChIKey of 3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is SIDKAEKGUMHDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS/c1-13(2)6-11(13)16-9-5-10(17-3)7(14)4-8(9)15-12(16)18/h4-5,11H,6H2,1-3H3,(H,15,18).
What are the key properties of 3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 266.34 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylcyclopropyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 55215882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).