3-amino-1-(2-methoxy-5-methylphenyl)thiourea

• ChemBase ID: 52140
• Molecular Formular: C9H13N3OS
• Molecular Mass: 211.28402
• Monoisotopic Mass: 211.07793305
• SMILES: NNC(=S)Nc1c(ccc(c1)C)OC
• Canonical SMILES: NNC(=S)Nc1cc(C)ccc1OC
• InChI: InChI=1S/C9H13N3OS/c1-6-3-4-8(13-2)7(5-6)11-9(14)12-10/h3-5H,10H2,1-2H3,(H2,11,12,14)
• InChIKey: DOGCFONJOWBXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-methoxy-5-methylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2-methoxy-5-methylphenyl)thiourea
• Synonyms: 4-(2-Methoxy-5-methylphenyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 71058-34-9
• MDL Number: MFCD00060576
• PubChem SID: 162056903
• PubChem CID: 2759590

CALCULATED PROPERTIES

• Acid pKa: 10.994029
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.82023
• LogD (pH = 7.4): 1.8263694
• Log P: 1.8265547
• Molar Refractivity: 63.5771 cm^3
• Polarizability: 23.585197 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false