5,6-dimethyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 10777
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: [nH]1c(=S)[nH]c(=O)c(c1C)C
• Canonical SMILES: Cc1[nH]c(=S)[nH]c(=O)c1C
• InChI: InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)
• InChIKey: MEAKRQUSGACTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 5,6-dimethyl-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 5,6-Dimethyl-2-thiouracil; 5,6-Dimethyl-2-thiouracil; 5,6-二甲基-2-硫脲嘧啶

Database IDs

• CAS Number: 28456-54-4
• MDL Number: MFCD00278872
• PubChem SID: 24880741; 160974084
• PubChem CID: 2736249

CALCULATED PROPERTIES

• Acid pKa: 8.045317
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.6309803
• LogD (pH = 7.4): 0.54472435
• Log P: 0.6322018
• Molar Refractivity: 44.1364 cm^3
• Polarizability: 16.596687 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284-288 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: YQ9887000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C6H8N2OS

DETAILS

Sigma Aldrich - 574554

Packaging
1 g in glass bottle