{[2-(1H-imidazol-4-yl)ethyl]sulfanyl}methanimidamide dihydrobromide

• ChemBase ID: 105656
• Molecular Formular: C6H12Br2N4S
• Molecular Mass: 332.05928
• Monoisotopic Mass: 329.9149414
• SMILES: Br.Br.NC(=N)SCCc1c[nH]cn1
• Canonical SMILES: NC(=N)SCCc1c[nH]cn1.Br.Br
• InChI: InChI=1S/C6H10N4S.2BrH/c7-6(8)11-2-1-5-3-9-4-10-5;;/h3-4H,1-2H2,(H3,7,8)(H,9,10);2*1H
• InChIKey: DOBOYMKCRRLTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(1H-imidazol-4-yl)ethyl]sulfanyl}methanimidamide dihydrobromide
• IUPAC Traditional name: imetit dihydrobromide; [2-(1H-imidazol-4-yl)ethyl]sulfanylmethanimidamide dihydrobromide
• Synonyms: S-[2-(Imidazol-4-yl)ethyl]isothiourea dihydrobromide; Imetit dihydrobromide; S-[2-(Imidazol-4-yl)ethyl]isothiourea; IMETIT DIHYDROBROMIDE

Database IDs

• CAS Number: 102203-18-9; 32385-58-3
• MDL Number: MFCD00153816
• PubChem SID: 162092561; 24277783
• PubChem CID: 11957573

CALCULATED PROPERTIES

• Acid pKa: 14.493078
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.0333378
• LogD (pH = 7.4): -2.1869671
• Log P: 0.23417026
• Molar Refractivity: 56.7731 cm^3
• Polarizability: 17.55149 Å^3
• Polar Surface Area: 78.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >20 mg/mL
• Apperance: off-white powder

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• 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

Pharmacology Properties

• Gene Information: human ... HRH3(11255)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

MP Biomedicals - 02193666

Dihydrobromide
Potent, selective H₃ histamine receptor agonist.

Sigma Aldrich - I135

Biochem/physiol Actions
Potent and selective H3 histamine receptor agonist.