[(2-methoxyphenyl)methyl]thiourea

• ChemBase ID: 231714
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: C(=S)(NCc1c(OC)cccc1)N
• Canonical SMILES: COc1ccccc1CNC(=S)N
• InChI: InChI=1S/C9H12N2OS/c1-12-8-5-3-2-4-7(8)6-11-9(10)13/h2-5H,6H2,1H3,(H3,10,11,13)
• InChIKey: GSRPPAKIJBKMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxyphenyl)methyl]thiourea
• IUPAC Traditional name: (2-methoxyphenyl)methylthiourea
• Synonyms: (2-Methoxy-benzyl)-thiourea

Database IDs

• CAS Number: 66892-30-6
• MDL Number: MFCD03978472
• PubChem SID: 164287624
• PubChem CID: 2432026

CALCULATED PROPERTIES

• Acid pKa: 14.084833
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3165135
• LogD (pH = 7.4): 1.3165135
• Log P: 1.3165137
• Molar Refractivity: 57.106 cm^3
• Polarizability: 22.237 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.993

Product Information

• Purity: 95%