3-amino-1-(2H-1,3-benzodioxol-5-ylmethyl)thiourea

• ChemBase ID: 52150
• Molecular Formular: C9H11N3O2S
• Molecular Mass: 225.26754
• Monoisotopic Mass: 225.05719761
• SMILES: NNC(=S)NCc1cc2c(cc1)OCO2
• Canonical SMILES: NNC(=S)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H11N3O2S/c10-12-9(15)11-4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5,10H2,(H2,11,12,15)
• InChIKey: QDNGFJROOVPDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2H-1,3-benzodioxol-5-ylmethyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2H-1,3-benzodioxol-5-ylmethyl)thiourea
• Synonyms: 4-(3,4-Methylenedioxybenzyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 206761-70-8
• MDL Number: MFCD00060506
• PubChem SID: 162056913
• PubChem CID: 1810732

CALCULATED PROPERTIES

• Acid pKa: 13.889738
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7913491
• LogD (pH = 7.4): 0.8008204
• Log P: 0.80094266
• Molar Refractivity: 60.8938 cm^3
• Polarizability: 23.612474 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false