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32385-58-3 molecular structure
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{[2-(1H-imidazol-4-yl)ethyl]sulfanyl}methanimidamide dihydrobromide

ChemBase ID: 105656
Molecular Formular: C6H12Br2N4S
Molecular Mass: 332.05928
Monoisotopic Mass: 329.9149414
SMILES and InChIs

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

Cite this record

CBID:105656 http://www.chembase.cn/molecule-105656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
32385-58-3
102203-18-9
MDL Number
MFCD00153816
PubChem SID
162092561
24277783
PubChem CID
11957573

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11957573 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.493078  H Acceptors
H Donor LogD (pH = 5.5) -3.0333378 
LogD (pH = 7.4) -2.1869671  Log P 0.23417026 
Molar Refractivity 56.7731 cm3 Polarizability 17.55149 Å3
Polar Surface Area 78.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: >20 mg/mL expand Show data source
Apperance
off-white powder expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... HRH3(11255) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02193666 external link
Dihydrobromide
Potent, selective H3 histamine receptor agonist.
Sigma Aldrich - I135 external link
Biochem/physiol Actions
Potent and selective H3 histamine receptor agonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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