[2-(4-methoxyphenyl)ethyl]thiourea

• ChemBase ID: 254159
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: C(=S)(NCCc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)CCNC(=S)N
• InChI: InChI=1S/C10H14N2OS/c1-13-9-4-2-8(3-5-9)6-7-12-10(11)14/h2-5H,6-7H2,1H3,(H3,11,12,14)
• InChIKey: FIBKIDVNZWJBGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)ethyl]thiourea
• IUPAC Traditional name: 2-(4-methoxyphenyl)ethylthiourea
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]thiourea

Database IDs

• MDL Number: MFCD11099391
• PubChem SID: 164310069
• PubChem CID: 28887992

CALCULATED PROPERTIES

• Acid pKa: 14.181346
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6051748
• LogD (pH = 7.4): 1.6051747
• Log P: 1.6051749
• Molar Refractivity: 61.861 cm^3
• Polarizability: 24.083323 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.322

Product Information

• Purity: 95%