6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione

C14H8F4N2S — CID 103592032

IUPAC6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(F)c(F)c1F
InChIInChI=1S/C14H8F4N2S/c1-6-4-11-9(5-8(6)16)19-14(21)20(11)10-3-2-7(15)12(17)13(10)18/h2-5H,1H3,(H,19,21)
InChIKeyLBWLASBDTFPKCH-UHFFFAOYSA-N
MW312.29 g/mol
LogP4.55
Rot. Bonds1

About 6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione

6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione (PubChem CID 103592032) has the molecular formula C14H8F4N2S and a molecular weight of 312.29 g/mol. Its IUPAC name is 6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione
PubChem CID103592032
Molecular FormulaC14H8F4N2S
Molecular Weight312.29 g/mol
Exact Mass312.03
IUPAC Name6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(F)c(F)c1F
InChIInChI=1S/C14H8F4N2S/c1-6-4-11-9(5-8(6)16)19-14(21)20(11)10-3-2-7(15)12(17)13(10)18/h2-5H,1H3,(H,19,21)
InChIKeyLBWLASBDTFPKCH-UHFFFAOYSA-N
XLogP4.55
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione (CID 103592032) is 6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2-c1ccc(F)c(F)c1F.
What is the InChIKey of 6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione?
The InChIKey is LBWLASBDTFPKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N2S/c1-6-4-11-9(5-8(6)16)19-14(21)20(11)10-3-2-7(15)12(17)13(10)18/h2-5H,1H3,(H,19,21).
What are the key properties of 6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione?
6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione has a molecular weight of 312.29 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-3-(2,3,4-trifluorophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).