N-methyl-2,3-diphenyl-2,5-dihydro-1,2,4-thiadiazol-5-imine hydrobromide

• ChemBase ID: 155742
• Molecular Formular: C15H14BrN3S
• Molecular Mass: 348.26076
• Monoisotopic Mass: 347.00918046
• SMILES: C/N=c\1/nc(n(s1)c1ccccc1)c1ccccc1.Br
• Canonical SMILES: C/N=c\1/nc(n(s1)c1ccccc1)c1ccccc1.Br
• InChI: InChI=1S/C15H13N3S.BrH/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13;/h2-11H,1H3;1H
• InChIKey: YJYGOWVFDGULLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2,3-diphenyl-2,5-dihydro-1,2,4-thiadiazol-5-imine hydrobromide
• IUPAC Traditional name: N-methyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine hydrobromide
• Synonyms: N-(2,3-diphenyl-1,2,4-thiadiazol-5-(2H)-ylidene)methanamine hydrobromide; SCH-202676 hydrobromide

Database IDs

• MDL Number: MFCD06671539
• PubChem SID: 24278706; 162249880
• PubChem CID: 11957689

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9627674
• LogD (pH = 7.4): 3.994192
• Log P: 3.9946077
• Molar Refractivity: 90.5726 cm^3
• Polarizability: 30.403028 Å^3
• Polar Surface Area: 27.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble40 mg/mL; H2O: insoluble
• Melting Point: 240.0-240.8 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H16BrN3S

DETAILS

Sigma Aldrich - S4063

Biochem/physiol Actions
Allosteric agonist and antagonist of G-protein coupled receptors (GPCRs).
General description
Shown to modulate radioligand binding to various GPCRs including the human μ-, δ-, and κ-opiod, α- and β-adrenergic, muscarinic M1 and M2, and dopaminergic D1 and D2 receptors. Modulation is G-protein independent and is both selective and reversible.