6-chloro-5-fluoro-3-(2-propylcyclopropyl)-1H-benzimidazole-2-thione

C13H14ClFN2S — CID 114111603

IUPAC6-chloro-5-fluoro-3-(2-propylcyclopropyl)-1H-benzimidazole-2-thione
SMILESCCCC1CC1n1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C13H14ClFN2S/c1-2-3-7-4-11(7)17-12-6-9(15)8(14)5-10(12)16-13(17)18/h5-7,11H,2-4H2,1H3,(H,16,18)
InChIKeyGGFJSGLZTDQGOP-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.85
Rot. Bonds3

About 6-chloro-5-fluoro-3-(2-propylcyclopropyl)-1H-benzimidazole-2-thione

6-chloro-5-fluoro-3-(2-propylcyclopropyl)-1H-benzimidazole-2-thione (PubChem CID 114111603) has the molecular formula C13H14ClFN2S and a molecular weight of 284.79 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-(2-propylcyclopropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-(2-propylcyclopropyl)-1H-benzimidazole-2-thione
PubChem CID114111603
Molecular FormulaC13H14ClFN2S
Molecular Weight284.79 g/mol
Exact Mass284.06
IUPAC Name6-chloro-5-fluoro-3-(2-propylcyclopropyl)-1H-benzimidazole-2-thione
SMILESCCCC1CC1n1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C13H14ClFN2S/c1-2-3-7-4-11(7)17-12-6-9(15)8(14)5-10(12)16-13(17)18/h5-7,11H,2-4H2,1H3,(H,16,18)
InChIKeyGGFJSGLZTDQGOP-UHFFFAOYSA-N
XLogP4.85
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-chloro-5-fluoro-3-(2-propylcyclopropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-(2-propylcyclopropyl)-1H-benzimidazole-2-thione (CID 114111603) is 6-chloro-5-fluoro-3-(2-propylcyclopropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-(2-propylcyclopropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-(2-propylcyclopropyl)-1H-benzimidazole-2-thione is CCCC1CC1n1c(=S)[nH]c2cc(Cl)c(F)cc21.
What is the InChIKey of 6-chloro-5-fluoro-3-(2-propylcyclopropyl)-1H-benzimidazole-2-thione?
The InChIKey is GGFJSGLZTDQGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2S/c1-2-3-7-4-11(7)17-12-6-9(15)8(14)5-10(12)16-13(17)18/h5-7,11H,2-4H2,1H3,(H,16,18).
What are the key properties of 6-chloro-5-fluoro-3-(2-propylcyclopropyl)-1H-benzimidazole-2-thione?
6-chloro-5-fluoro-3-(2-propylcyclopropyl)-1H-benzimidazole-2-thione has a molecular weight of 284.79 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-(2-propylcyclopropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 114111603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).