5,6-Difluoro-1H-benzo[d]imidazole-2(3H)-thione

• Catalog: OFC123470473
• CAS: 123470-47-3
• Category: Fluorinated Benzimidazoles
• Synonyms: 5,6-difluoro-1H-1,3-benzodiazole-2-thiol
• Purity: 97%
• MDL Number: MFCD03696262

• IUPAC Name: 5,6-difluoro-1,3-dihydrobenzimidazole-2-thione
• InChI: InChI=1S/C7H4F2N2S/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,(H2,10,11,12)
• InChI Key: SPVMMWAWALXDSC-UHFFFAOYSA-N
• Isomeric SMILES: C1=C2C(=CC(=C1F)F)NC(=S)N2

• Molecular Formula: C7H4F2N2S
• Molecular Weight: 186.18
• Molar Refractivity: 43.4
• Storage: Sealed in dry, room temperature

• XLogP3-AA: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 186.00632563 g/mol
• Monoisotopic Mass: 186.00632563 g/mol
• Topological Polar Surface Area: 56.2Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 192
• Bioavailability Score: 0.55
• Egan: 0.0
• Ghose: None
• Lipinski: 0.0
• Muegge: 1.0
• Veber: 0.0
• Consensus LogP: 2.49
• MLogP: 1.77
• SILICOS-IT: 4.45
• WLogP: 3.34
• XLogP3: 1.36
• iLogP: 1.55
• BBB Permeant: Yes
• CYP1A2 Inhibitor: Yes
• CYP2C19 Inhibitor: No
• CYP2C9 Inhibitor: No
• CYP2D6 Inhibitor: No
• CYP3A4 Inhibitor: No
• GI Absorption: High
• LogKp: -6.47 cm/s
• P-gp Substrate: No
• Fraction Csp3: 0.0