6-propyl-2-sulfanylpyrimidin-4-ol

• ChemBase ID: 75377
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: n1c(nc(cc1CCC)O)S
• Canonical SMILES: CCCc1cc(O)nc(n1)S
• InChI: InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
• InChIKey: KNAHARQHSZJURB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-propyl-2-sulfanylpyrimidin-4-ol
• IUPAC Traditional name: propylthiouracile; propylthiouracil
• Synonyms: 6-Propyl-2-thiouracil; 2-mercapto-6-propylpyrimidin-4-ol

Database IDs

• CAS Number: 51-52-5
• MDL Number: MFCD00052385
• PubChem SID: 162040295
• PubChem CID: 657298

CALCULATED PROPERTIES

• Acid pKa: 9.169617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.389004
• LogD (pH = 7.4): 2.382052
• Log P: 2.3890955
• Molar Refractivity: 46.7919 cm^3
• Polarizability: 17.674744 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%