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

• ChemBase ID: 52152
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: N(C(=S)N)c1cc2c(cc1)OCO2
• Canonical SMILES: NC(=S)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H8N2O2S/c9-8(13)10-5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H3,9,10,13)
• InChIKey: FEDOVBDZDYIYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65069-55-8
• MDL Number: MFCD00041216
• PubChem SID: 162056915
• PubChem CID: 1471599

CALCULATED PROPERTIES

• Acid pKa: 9.391258
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3904607
• LogD (pH = 7.4): 1.3863257
• Log P: 1.3905137
• Molar Refractivity: 53.3555 cm^3
• Polarizability: 20.339458 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C; 198-200°C
• Hydrophobicity(logP): 0.839

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%