[(3-methoxyphenyl)methyl]thiourea

• ChemBase ID: 52137
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: N(C(=S)N)Cc1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)CNC(=S)N
• InChI: InChI=1S/C9H12N2OS/c1-12-8-4-2-3-7(5-8)6-11-9(10)13/h2-5H,6H2,1H3,(H3,10,11,13)
• InChIKey: ILWUGLNFERKSOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methoxyphenyl)methyl]thiourea
• IUPAC Traditional name: (3-methoxyphenyl)methylthiourea
• Synonyms: 1-(3-Methoxybenzyl)-2-thiourea

Database IDs

• CAS Number: 90556-79-9
• MDL Number: MFCD00060464
• PubChem SID: 162056900
• PubChem CID: 2759541

CALCULATED PROPERTIES

• Acid pKa: 13.066893
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3165125
• LogD (pH = 7.4): 1.3165116
• Log P: 1.3165137
• Molar Refractivity: 57.106 cm^3
• Polarizability: 22.236782 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false