(3-hydroxy-4-methoxyphenyl)thiourea

• ChemBase ID: 803991
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: N(C(=S)N)c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)NC(=S)N
• InChI: InChI=1S/C8H10N2O2S/c1-12-7-3-2-5(4-6(7)11)10-8(9)13/h2-4,11H,1H3,(H3,9,10,13)
• InChIKey: UDFGPARIXQDPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-hydroxy-4-methoxyphenyl)thiourea
• IUPAC Traditional name: 3-hydroxy-4-methoxyphenylthiourea
• Synonyms: 1-(3-HYDROXY-4-METHOXYPHENYL)THIOUREA

Database IDs

• CAS Number: 933045-62-6

CALCULATED PROPERTIES

• Acid pKa: 9.221595
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.3059641
• LogD (pH = 7.4): 1.2997552
• Log P: 1.3060436
• Molar Refractivity: 56.0327 cm^3
• Polarizability: 20.995642 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%