1-methyl-1H-imidazole-2-thiol

• ChemBase ID: 110251
• Molecular Formular: C4H6N2S
• Molecular Mass: 114.16884
• Monoisotopic Mass: 114.0251692
• SMILES: Cn1ccnc1S
• Canonical SMILES: Cn1ccnc1S
• InChI: InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
• InChIKey: PMRYVIKBURPHAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1 methyl 2 mercaptoimidazole; 2-mercapto-1-methylimidazole
• Synonyms: 1,3-Dihydro-1-methyl-2H-imidazole-2-thione; 1-Methylimidazole-2-thiol; 2-Mercapto-1-methylimidazole; Mercazolyl; Thiamazole; Basolan; Mercazole; Metazolo; Tapazole; Methimazole; 2-MERCAPTO-1-METHYLIMIDAZOLE; 1-methyl-1H-imidazole-2-thiol; Methimazole; 2-Mercapto-1-methylimidazole; 2-巯基-1-甲基咪唑

Database IDs

• CAS Number: 60-56-0
• EC Number: 200-482-4
• MDL Number: MFCD00179321
• Beilstein Number: 108646
• Merck Index: 145971
• PubChem SID: 162095593
• PubChem CID: 1349907

CALCULATED PROPERTIES

• Acid pKa: 7.950888
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6125484
• LogD (pH = 7.4): 0.7481936
• Log P: 0.85590905
• Molar Refractivity: 31.3926 cm^3
• Polarizability: 11.966598 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Freely soluble in water. Soluble in alcohol, chloroform. Sparingly soluble in ether, benzene.
• Apperance: White Solid
• Melting Point: 138-140°C; 144-147°C; 146°C
• Boiling Point: 280°C dec.

Safety Information

• Storage Condition: Refrigerator
• RTECS: NI8615000
• European Hazard Symbols: X; Harmful (Xn)
• Risk Statements: 43-63; R:22
• Safety Statements: 24-37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H361-H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05214252

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - M260300

Methimazole is a thiourea antithyroid agent that prevents iodine organification, thus inhibiting the synthesis of thyroxine. Antihyperthyroid.

REFERENCES

• Sitar, D.S., et al.: J. Pharmacol. Exp. Ther., 184, 432 (1973)
• Aboul-Enein, H.Y., et al.: Anal. Profiles Drug Subs., 8, 351 (1973)
• Cooper, D.S., et al.: N. Engl. J. Med., 311, 1353 (1973)
• Atterwill, C.K., et al.: Food Chem. Toxicol., 29, 355 (1973)