3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione

C16H13ClN2S — CID 66409530

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cccc(Cl)c2n1CC1Cc2ccccc21
InChIInChI=1S/C16H13ClN2S/c17-13-6-3-7-14-15(13)19(16(20)18-14)9-11-8-10-4-1-2-5-12(10)11/h1-7,11H,8-9H2,(H,18,20)
InChIKeyMKYGHDJMCHFZQN-UHFFFAOYSA-N
MW300.81 g/mol
LogP4.69
Rot. Bonds2

About 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione (PubChem CID 66409530) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione
PubChem CID66409530
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cccc(Cl)c2n1CC1Cc2ccccc21
InChIInChI=1S/C16H13ClN2S/c17-13-6-3-7-14-15(13)19(16(20)18-14)9-11-8-10-4-1-2-5-12(10)11/h1-7,11H,8-9H2,(H,18,20)
InChIKeyMKYGHDJMCHFZQN-UHFFFAOYSA-N
XLogP4.69
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 54.69
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)-4-chloro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione (CID 66409530) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione is S=c1[nH]c2cccc(Cl)c2n1CC1Cc2ccccc21.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione?
The InChIKey is MKYGHDJMCHFZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c17-13-6-3-7-14-15(13)19(16(20)18-14)9-11-8-10-4-1-2-5-12(10)11/h1-7,11H,8-9H2,(H,18,20).
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione has a molecular weight of 300.81 g/mol, XLogP of 4.69, 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)-4-chloro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66409530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).