({2-[(azaniumylmethanimidoyl)sulfanyl]ethyl}sulfanyl)(imino)methanaminium dibromide

• ChemBase ID: 302030
• Molecular Formular: C4H10Br2N4S2
• Molecular Mass: 338.087
• Monoisotopic Mass: 335.87136234
• SMILES: C(CSC(=N)[NH2+])SC(=N)[NH2+].[Br-].[Br-]
• Canonical SMILES: N=C(SCCSC(=N)[NH2+])[NH2+].[Br-].[Br-]
• InChI: InChI=1S/C4H10N4S2.2BrH/c5-3(6)9-1-2-10-4(7)8;;/h1-2H2,(H3,5,6)(H3,7,8);2*1H
• InChIKey: VABTXEYLYWGJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({2-[(azaniumylmethanimidoyl)sulfanyl]ethyl}sulfanyl)(imino)methanaminium dibromide
• IUPAC Traditional name: ({2-[(ammoniomethanimidoyl)sulfanyl]ethyl}sulfanyl)(imino)methanaminium dibromide
• Synonyms: Ethylenediisothiourea dihydrobromide; 2,2'-Ethylenebis(2-thiopseudourea) dihydrobromide; Ethylenebis(isothiouronium bromide); 亚乙基二(异硫脲溴化物)

Database IDs

• CAS Number: 6943-65-3
• EC Number: 230-101-7
• MDL Number: MFCD00035055
• Beilstein Number: 3914616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): -4.693018
• LogD (pH = 7.4): -4.557426
• Log P: 0.1360252
• Molar Refractivity: 90.9816 cm^3
• Polarizability: 18.710922 Å^3
• Polar Surface Area: 102.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-226°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: UM6790000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 98%