(3-hydroxy-4-methylphenyl)thiourea

• ChemBase ID: 803989
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: N(C(=S)N)c1cc(c(cc1)C)O
• Canonical SMILES: NC(=S)Nc1ccc(c(c1)O)C
• InChI: InChI=1S/C8H10N2OS/c1-5-2-3-6(4-7(5)11)10-8(9)12/h2-4,11H,1H3,(H3,9,10,12)
• InChIKey: JFMLEVFEEMCBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-hydroxy-4-methylphenyl)thiourea
• IUPAC Traditional name: 3-hydroxy-4-methylphenylthiourea
• Synonyms: 1-(3-HYDROXY-4-METHYLPHENYL)THIOUREA

Database IDs

• CAS Number: 16704-79-3

CALCULATED PROPERTIES

• Acid pKa: 9.224537
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.977057
• LogD (pH = 7.4): 1.9708772
• Log P: 1.9771363
• Molar Refractivity: 54.6107 cm^3
• Polarizability: 20.241102 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%