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

C13H9ClFN3S — CID 66078238

IUPAC6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2Cc1cccnc1
InChIInChI=1S/C13H9ClFN3S/c14-9-4-11-12(5-10(9)15)18(13(19)17-11)7-8-2-1-3-16-6-8/h1-6H,7H2,(H,17,19)
InChIKeySRMJQQXXFPOPMI-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.93
Rot. Bonds2

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

6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 66078238) has the molecular formula C13H9ClFN3S and a molecular weight of 293.75 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID66078238
Molecular FormulaC13H9ClFN3S
Molecular Weight293.75 g/mol
Exact Mass293.02
IUPAC Name6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Cl)[nH]c(=S)n2Cc1cccnc1
InChIInChI=1S/C13H9ClFN3S/c14-9-4-11-12(5-10(9)15)18(13(19)17-11)7-8-2-1-3-16-6-8/h1-6H,7H2,(H,17,19)
InChIKeySRMJQQXXFPOPMI-UHFFFAOYSA-N
XLogP3.93
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.93
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 6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione (CID 66078238) is 6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione is Fc1cc2c(cc1Cl)[nH]c(=S)n2Cc1cccnc1.
What is the InChIKey of 6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is SRMJQQXXFPOPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3S/c14-9-4-11-12(5-10(9)15)18(13(19)17-11)7-8-2-1-3-16-6-8/h1-6H,7H2,(H,17,19).
What are the key properties of 6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione?
6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 293.75 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66078238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).