6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 67638
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: [nH]1c(=S)[nH]c(=O)cc1C
• Canonical SMILES: Cc1cc(=O)[nH]c(=S)[nH]1
• InChI: InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
• InChIKey: HWGBHCRJGXAGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: methylthiouracil
• Synonyms: 4-Hydroxy-6-methyl-2-thiopyrimidine; 6-Methyl-2-thiouracil; 6-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one; 6-Methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-4-one; 4-Hydroxy-2-mercapto-6-methylpyrimidine; MZU; 4-Hydroxy-2-mercapto 6-methylpyrimidine; 6-Methyl-2-thiouracil; 4-Hydroxy-2-mercapto-6-methylpyrimidine; 6-Methyl-2-thiouracil; Methylthiouracil; 4-羟基-2-巯基-6-甲基嘧啶; 4-羟基-2-巯基-6-甲基嘧啶; 6-甲基-2-硫脲嘧啶; 甲基硫脲嘧啶; 6-甲基-2-硫脲嘧啶

Database IDs

• CAS Number: 56-04-2
• EC Number: 200-252-3
• MDL Number: MFCD00006040
• Beilstein Number: 115648
• Merck Index: 146128
• PubChem SID: 24870192; 162033373; 24885918; 24895573
• PubChem CID: 667493

CALCULATED PROPERTIES

• Acid pKa: 8.0914755
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.23555286
• LogD (pH = 7.4): 0.15721829
• Log P: 0.2366513
• Molar Refractivity: 39.7793 cm^3
• Polarizability: 14.757935 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~330 °C (dec.)(lit.); 330(dec.)°C; ca 329°C dec.
• Density: 1.36

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Carcinogenic/Harmful/Light Sensitive; IRRITANT
• RTECS: YR0875000
• European Hazard Symbols: Nature polluting (N); Toxic (T); X; Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 22-40; R:22-45-58
• Safety Statements: 36/37; S:28-36/37/39-45-53-61
• Emergency Response Guidebook(ERG) Number: 171
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H351; H302-H351
• GHS Precautionary statements: P281; P281-P301+P310-P321-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥98.0% S basis (elemental analysis); 95%; 95+%; 98%
• Grade: purum; VETRANAL™, analytical standard
• Salt Data: Free Base
• Quality Level: PREMIUM
• Empirical Formula (Hill Notation): C5H6N2OS

DETAILS

MP Biomedicals - 02102351

Crystalline

Sigma Aldrich - H33800

Packaging
100 g in poly bottle

Sigma Aldrich - 46453

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC