3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione

C16H13FN2S — CID 66409096

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2[nH]c(=S)n(CC3Cc4ccccc43)c2c1
InChIInChI=1S/C16H13FN2S/c17-12-5-6-14-15(8-12)19(16(20)18-14)9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9H2,(H,18,20)
InChIKeyQJEJUCGIVPMNDU-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.18
Rot. Bonds2

About 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66409096) has the molecular formula C16H13FN2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66409096
Molecular FormulaC16H13FN2S
Molecular Weight284.36 g/mol
Exact Mass284.08
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2[nH]c(=S)n(CC3Cc4ccccc43)c2c1
InChIInChI=1S/C16H13FN2S/c17-12-5-6-14-15(8-12)19(16(20)18-14)9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9H2,(H,18,20)
InChIKeyQJEJUCGIVPMNDU-UHFFFAOYSA-N
XLogP4.18
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.18
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 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione (CID 66409096) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione is Fc1ccc2[nH]c(=S)n(CC3Cc4ccccc43)c2c1.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is QJEJUCGIVPMNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2S/c17-12-5-6-14-15(8-12)19(16(20)18-14)9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9H2,(H,18,20).
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 284.36 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66409096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).