(3-methoxyphenyl)thiourea

• ChemBase ID: 52145
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: N(C(=S)N)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)NC(=S)N
• InChI: InChI=1S/C8H10N2OS/c1-11-7-4-2-3-6(5-7)10-8(9)12/h2-5H,1H3,(H3,9,10,12)
• InChIKey: YGMXDSWMRIXNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxyphenyl)thiourea
• IUPAC Traditional name: 3-methoxyphenylthiourea
• Synonyms: 1-(3-Methoxyphenyl)-2-thiourea

Database IDs

• CAS Number: 37014-08-7
• MDL Number: MFCD00060446
• PubChem SID: 162056908
• PubChem CID: 696326

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 9.444266
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6095618
• LogD (pH = 7.4): 1.6058997
• Log P: 1.609609
• Molar Refractivity: 54.0518 cm^3
• Polarizability: 20.391401 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 160°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false