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

C16H14N2S — CID 66409314

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1CC1Cc2ccccc21
InChIInChI=1S/C16H14N2S/c19-16-17-14-7-3-4-8-15(14)18(16)10-12-9-11-5-1-2-6-13(11)12/h1-8,12H,9-10H2,(H,17,19)
InChIKeyHESLMYAHGUVGAL-UHFFFAOYSA-N
MW266.37 g/mol
LogP4.04
Rot. Bonds2

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

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1H-benzimidazole-2-thione (PubChem CID 66409314) has the molecular formula C16H14N2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1H-benzimidazole-2-thione
PubChem CID66409314
Molecular FormulaC16H14N2S
Molecular Weight266.37 g/mol
Exact Mass266.09
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1CC1Cc2ccccc21
InChIInChI=1S/C16H14N2S/c19-16-17-14-7-3-4-8-15(14)18(16)10-12-9-11-5-1-2-6-13(11)12/h1-8,12H,9-10H2,(H,17,19)
InChIKeyHESLMYAHGUVGAL-UHFFFAOYSA-N
XLogP4.04
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 54.04
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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1H-benzimidazole-2-thione
CID 66409752
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66409096
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 66409097
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione
CID 66409530
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one
CID 66410193
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylbenzimidazol-2-one
CID 116621220
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)benzimidazole
CID 66409975
3-[2,3-bis(2-sulfanylidene-3H-benzimidazol-1-yl)propyl]-1H-benzimidazole-2-thione
CID 58836286
2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 6920692
3-(3-methylbutyl)-1H-benzimidazole-2-thione
CID 950656
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile
CID 2809686
3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 106326145

Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1H-benzimidazole-2-thione (CID 66409314) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1CC1Cc2ccccc21.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is HESLMYAHGUVGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S/c19-16-17-14-7-3-4-8-15(14)18(16)10-12-9-11-5-1-2-6-13(11)12/h1-8,12H,9-10H2,(H,17,19).
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1H-benzimidazole-2-thione?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 266.37 g/mol, XLogP of 4.04, 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)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66409314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).