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

• ChemBase ID: 104564
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: CCCc1c[nH]c(=S)[nH]c1=O
• Canonical SMILES: CCCc1c[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C7H10N2OS/c1-2-3-5-4-8-7(11)9-6(5)10/h4H,2-3H2,1H3,(H2,8,9,10,11)
• InChIKey: RWJRFPUNLXBCML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 5-propyl-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 5-PROPYL-2-THIOURACIL; PTU; 5-Propyl-2-thiouracil

Database IDs

• CAS Number: 2954-52-1
• MDL Number: MFCD00057340
• PubChem SID: 162091954; 24898118
• PubChem CID: 3002043

CALCULATED PROPERTIES

• Acid pKa: 8.053683
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3180681
• LogD (pH = 7.4): 1.2332995
• Log P: 1.3192664
• Molar Refractivity: 47.5193 cm^3
• Polarizability: 18.436821 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• 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

Product Information

• Purity: ≥98%; 98%

DETAILS

MP Biomedicals - 02156420

Purity: 98%

Sigma Aldrich - P0643

Application
5-Propyl-2-thiouracil (PTU) is used to induce and study mechanisms of hypothyroidism at the levels of thyroid hormone biosynthesis and gene regulation.