3-amino-1-(2-methoxyphenyl)thiourea

• ChemBase ID: 52143
• Molecular Formular: C8H11N3OS
• Molecular Mass: 197.25744
• Monoisotopic Mass: 197.06228299
• SMILES: NNC(=S)Nc1c(cccc1)OC
• Canonical SMILES: NNC(=S)Nc1ccccc1OC
• InChI: InChI=1S/C8H11N3OS/c1-12-7-5-3-2-4-6(7)10-8(13)11-9/h2-5H,9H2,1H3,(H2,10,11,13)
• InChIKey: ZZRBYYMDUDFTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-methoxyphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2-methoxyphenyl)thiourea
• Synonyms: 4-(2-Methoxyphenyl)-3-thiosemicarbazide; N-(2-methoxyphenyl)hydrazine-1-carbothioamide

Database IDs

• CAS Number: 40207-02-1
• MDL Number: MFCD00041276
• PubChem SID: 162056906
• PubChem CID: 736992

CALCULATED PROPERTIES

• Acid pKa: 11.027027
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.3068087
• LogD (pH = 7.4): 1.3129557
• Log P: 1.3131332
• Molar Refractivity: 58.5359 cm^3
• Polarizability: 21.820417 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158°C (dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false