3-benzyl-5,6-difluoro-1H-benzimidazole-2-thione

C14H10F2N2S — CID 4625337

IUPAC3-benzyl-5,6-difluoro-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(Cc3ccccc3)c2cc1F
InChIInChI=1S/C14H10F2N2S/c15-10-6-12-13(7-11(10)16)18(14(19)17-12)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,19)
InChIKeyORUIAIFXIRTCOK-UHFFFAOYSA-N
MW276.31 g/mol
LogP4.03
Rot. Bonds2

About 3-benzyl-5,6-difluoro-1H-benzimidazole-2-thione

3-benzyl-5,6-difluoro-1H-benzimidazole-2-thione (PubChem CID 4625337) has the molecular formula C14H10F2N2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-benzyl-5,6-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-benzyl-5,6-difluoro-1H-benzimidazole-2-thione
PubChem CID4625337
Molecular FormulaC14H10F2N2S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name3-benzyl-5,6-difluoro-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(Cc3ccccc3)c2cc1F
InChIInChI=1S/C14H10F2N2S/c15-10-6-12-13(7-11(10)16)18(14(19)17-12)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,19)
InChIKeyORUIAIFXIRTCOK-UHFFFAOYSA-N
XLogP4.03
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 54.03
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-benzyl-5,6-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-benzyl-5,6-difluoro-1H-benzimidazole-2-thione (CID 4625337) is 3-benzyl-5,6-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-benzyl-5,6-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-benzyl-5,6-difluoro-1H-benzimidazole-2-thione is Fc1cc2[nH]c(=S)n(Cc3ccccc3)c2cc1F.
What is the InChIKey of 3-benzyl-5,6-difluoro-1H-benzimidazole-2-thione?
The InChIKey is ORUIAIFXIRTCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2S/c15-10-6-12-13(7-11(10)16)18(14(19)17-12)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,19).
What are the key properties of 3-benzyl-5,6-difluoro-1H-benzimidazole-2-thione?
3-benzyl-5,6-difluoro-1H-benzimidazole-2-thione has a molecular weight of 276.31 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5,6-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 4625337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).