3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione

C13H7F3N2S — CID 62813883

IUPAC3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione
SMILESFc1cc(F)c(F)c(-n2c(=S)[nH]c3ccccc32)c1
InChIInChI=1S/C13H7F3N2S/c14-7-5-8(15)12(16)11(6-7)18-10-4-2-1-3-9(10)17-13(18)19/h1-6H,(H,17,19)
InChIKeyYLXFMMFDPVIYNK-UHFFFAOYSA-N
MW280.27 g/mol
LogP4.11
Rot. Bonds1

About 3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione

3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione (PubChem CID 62813883) has the molecular formula C13H7F3N2S and a molecular weight of 280.27 g/mol. Its IUPAC name is 3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione
PubChem CID62813883
Molecular FormulaC13H7F3N2S
Molecular Weight280.27 g/mol
Exact Mass280.03
IUPAC Name3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione
SMILESFc1cc(F)c(F)c(-n2c(=S)[nH]c3ccccc32)c1
InChIInChI=1S/C13H7F3N2S/c14-7-5-8(15)12(16)11(6-7)18-10-4-2-1-3-9(10)17-13(18)19/h1-6H,(H,17,19)
InChIKeyYLXFMMFDPVIYNK-UHFFFAOYSA-N
XLogP4.11
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione (CID 62813883) is 3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione is Fc1cc(F)c(F)c(-n2c(=S)[nH]c3ccccc32)c1.
What is the InChIKey of 3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione?
The InChIKey is YLXFMMFDPVIYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2S/c14-7-5-8(15)12(16)11(6-7)18-10-4-2-1-3-9(10)17-13(18)19/h1-6H,(H,17,19).
What are the key properties of 3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione?
3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione has a molecular weight of 280.27 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 62813883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).