(ethylsulfanyl)methanimidamide hydrobromide

• ChemBase ID: 158728
• Molecular Formular: C3H9BrN2S
• Molecular Mass: 185.08596
• Monoisotopic Mass: 183.9669813
• SMILES: CCSC(=N)N.Br
• Canonical SMILES: CCSC(=N)N.Br
• InChI: InChI=1S/C3H8N2S.BrH/c1-2-6-3(4)5;/h2H2,1H3,(H3,4,5);1H
• InChIKey: SWXXKWPYNMZFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (ethylsulfanyl)methanimidamide hydrobromide
• IUPAC Traditional name: ethylisothiourea hydrobromide
• Synonyms: S-Ethylisothio Urea, Hydrobromide; 2-Ethyl-2-thiopseudourea Hydrobromide; Carbamimidothioic Acid Ethyl Ester, Hydrobromide; 2-Ethyl-2-thio-pseudourea Monohydrobromide; S-Ethylisothiouronium Hydrobromide; WR 539; S-Ethylisothiourea hydrobromide; 2-Ethyl-2-thiopseudourea hydrobromide; (ethylsulfanyl)methanimidamide hydrobromide

Database IDs

• CAS Number: 1071-37-0
• MDL Number: MFCD00012585
• PubChem SID: 162252864; 24858179
• PubChem CID: 200213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7480562
• LogD (pH = 7.4): -1.6819309
• Log P: 0.6664905
• Molar Refractivity: 39.7771 cm^3
• Polarizability: 11.205958 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Crystalline Solid
• Melting Point: 77 - 79°C; 79-81°C; 88-90 °C(lit.)
• Hydrophobicity(logP): 0.605

Safety Information

• RTECS: UM6825000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: C2H5SC(=NH)NH2 · HBr

DETAILS

Sigma Aldrich - 301310

Application
Reagent used in the synthesis of pyrimidines.
Packaging
10 g in glass bottle

REFERENCES

• Garvey, E.P., et al.: J. Biol. Chem., 269, 26669 (1994)
• Southan, G.J., et al.: Brit. J. Pharmacol., 114, 510 (1995)