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

• ChemBase ID: 52151
• Molecular Formular: C8H9N3O2S
• Molecular Mass: 211.24096
• Monoisotopic Mass: 211.04154754
• SMILES: NNC(=S)Nc1cc2c(cc1)OCO2
• Canonical SMILES: NNC(=S)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H9N3O2S/c9-11-8(14)10-5-1-2-6-7(3-5)13-4-12-6/h1-3H,4,9H2,(H2,10,11,14)
• InChIKey: CUFDXBXAIGZTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 206761-71-9
• MDL Number: MFCD00060504
• PubChem SID: 162056914
• PubChem CID: 2731078

CALCULATED PROPERTIES

• Acid pKa: 9.353865
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.087653
• LogD (pH = 7.4): 1.0893952
• Log P: 1.094038
• Molar Refractivity: 57.8396 cm^3
• Polarizability: 21.773458 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170°C (dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false