(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea

• ChemBase ID: 231509
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: C(=S)(Nc1cc2c(OCCO2)cc1)N
• Canonical SMILES: NC(=S)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H10N2O2S/c10-9(14)11-6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H3,10,11,14)
• InChIKey: ZLHUIODCBXKMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-ylthiourea
• Synonyms: (2,3-Dihydro-benzo[1,4]dioxin-6-yl)-thiourea

Database IDs

• MDL Number: MFCD03305354
• PubChem SID: 164287419
• PubChem CID: 2765756

CALCULATED PROPERTIES

• Acid pKa: 9.403643
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2803613
• LogD (pH = 7.4): 1.2763419
• Log P: 1.2804128
• Molar Refractivity: 58.546 cm^3
• Polarizability: 22.180525 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 0.798

Product Information

• Purity: 95%