(3,4,5-trimethoxyphenyl)thiourea

• ChemBase ID: 52220
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: N(C(=S)N)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=S)N)cc(c1OC)OC
• InChI: InChI=1S/C10H14N2O3S/c1-13-7-4-6(12-10(11)16)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H3,11,12,16)
• InChIKey: ZHVXETDHOROSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4,5-trimethoxyphenyl)thiourea
• IUPAC Traditional name: 3,4,5-trimethoxyphenylthiourea
• Synonyms: 1-(3,4,5-Trimethoxyphenyl)-2-thiourea

Database IDs

• CAS Number: 59083-54-4
• MDL Number: MFCD00060447
• PubChem SID: 162056983
• PubChem CID: 2760811

CALCULATED PROPERTIES

• Acid pKa: 9.282888
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2941982
• LogD (pH = 7.4): 1.2888993
• Log P: 1.2942665
• Molar Refractivity: 66.9782 cm^3
• Polarizability: 25.436026 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false