3-amino-1-(3,4,5-trimethoxyphenyl)thiourea

• ChemBase ID: 52219
• Molecular Formular: C10H15N3O3S
• Molecular Mass: 257.3094
• Monoisotopic Mass: 257.08341236
• SMILES: NNC(=S)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: NNC(=S)Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C10H15N3O3S/c1-14-7-4-6(12-10(17)13-11)5-8(15-2)9(7)16-3/h4-5H,11H2,1-3H3,(H2,12,13,17)
• InChIKey: XNRLYRGZEKWEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 206762-46-1
• MDL Number: MFCD00060574
• PubChem SID: 162056982
• PubChem CID: 2760810

CALCULATED PROPERTIES

• Acid pKa: 9.257504
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9913916
• LogD (pH = 7.4): 0.9920227
• Log P: 0.99779075
• Molar Refractivity: 71.4623 cm^3
• Polarizability: 26.87023 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-179°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false