[2-(methoxymethyl)phenyl]thiourea

• ChemBase ID: 237796
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: C(=S)(Nc1c(COC)cccc1)N
• Canonical SMILES: COCc1ccccc1NC(=S)N
• InChI: InChI=1S/C9H12N2OS/c1-12-6-7-4-2-3-5-8(7)11-9(10)13/h2-5H,6H2,1H3,(H3,10,11,13)
• InChIKey: ZALVYHAMQBOMEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methoxymethyl)phenyl]thiourea
• IUPAC Traditional name: 2-(methoxymethyl)phenylthiourea
• Synonyms: [2-(methoxymethyl)phenyl]thiourea

Database IDs

• MDL Number: MFCD14680906
• PubChem SID: 164293706
• PubChem CID: 61504375

CALCULATED PROPERTIES

• Acid pKa: 9.435906
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6430092
• LogD (pH = 7.4): 1.6392763
• Log P: 1.643057
• Molar Refractivity: 59.1557 cm^3
• Polarizability: 22.246086 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.017

Product Information

• Purity: 95%