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

• ChemBase ID: 92266
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: [nH]1cc(c(=O)[nH]c1=S)C
• Canonical SMILES: Cc1c[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
• InChIKey: ZLAQATDNGLKIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: thiothymin
• Synonyms: 2-Thiothymine; 4-Hydroxy-2-mercapto-5-methylpyrimidine; 5-Methyl-2-thiouracil; 5-Methyl-2-thiouracil; 5-甲基-2-硫代尿嘧啶; 4-羟基-2-巯基-5-甲基嘧啶; 5-甲基-2-硫尿嘧啶

Database IDs

• CAS Number: 636-26-0
• MDL Number: MFCD00009777
• Beilstein Number: 120488
• PubChem SID: 162078964
• PubChem CID: 720471

CALCULATED PROPERTIES

• Acid pKa: 8.061288
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.42895168
• LogD (pH = 7.4): 0.3455148
• Log P: 0.43012908
• Molar Refractivity: 38.3173 cm^3
• Polarizability: 14.757875 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283-286°C; 283-286°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: XP2108500
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26; 36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C5H6N2OS