2-(carbamimidoylsulfanyl)ethane-1-guanidine dihydrobromide

• ChemBase ID: 154673
• Molecular Formular: C4H13Br2N5S
• Molecular Mass: 323.05252
• Monoisotopic Mass: 320.92584044
• SMILES: C(CSC(=N)N)NC(=N)N.Br.Br
• Canonical SMILES: NC(=N)NCCSC(=N)N.Br.Br
• InChI: InChI=1S/C4H11N5S.2BrH/c5-3(6)9-1-2-10-4(7)8;;/h1-2H2,(H3,7,8)(H4,5,6,9);2*1H
• InChIKey: GPWJSTKHQMIXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamimidoylsulfanyl)ethane-1-guanidine dihydrobromide
• IUPAC Traditional name: 2-(carbamimidoylsulfanyl)ethaneguanidine dihydrobromide
• Synonyms: 2-[(Aminoiminomethyl)amino]ethyl carbamimidothioic acid ester; S-(2-guanidylethyl)-isothiourea; VUF 8430 dihydrobromide

Database IDs

• CAS Number: 100130-32-3
• MDL Number: MFCD01694605
• PubChem SID: 162248811
• PubChem CID: 3063227

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -5.806921
• LogD (pH = 7.4): -5.736328
• Log P: -0.9769795
• Molar Refractivity: 63.8469 cm^3
• Polarizability: 16.086824 Å^3
• Polar Surface Area: 111.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: deionized water: soluble24 mg/mL
• Apperance: solid

Safety Information

• Storage Condition: desiccated
• RTECS: UM6960000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: room temp

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C4H11N5S· 2HBr

DETAILS

Sigma Aldrich - V4390

Biochem/physiol Actions
VUF 8430 dihydrobromide is a potent histamine H4 receptor agonist, with a 33-fold selectivity over the histamine H3 receptor and negligible affinity for the other histamine receptor.