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

• ChemBase ID: 268744
• Molecular Formular: C11H14N2O2S
• Molecular Mass: 238.30606
• Monoisotopic Mass: 238.0775987
• SMILES: C(=S)(NCCc1cc2c(OCCO2)cc1)N
• Canonical SMILES: NC(=S)NCCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H14N2O2S/c12-11(16)13-4-3-8-1-2-9-10(7-8)15-6-5-14-9/h1-2,7H,3-6H2,(H3,12,13,16)
• InChIKey: ALWBFAIIQWRRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylthiourea
• Synonyms: [2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea

Database IDs

• MDL Number: MFCD10690399
• PubChem SID: 164324654
• PubChem CID: 43148914

CALCULATED PROPERTIES

• Acid pKa: 14.181346
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2759786
• LogD (pH = 7.4): 1.2759786
• Log P: 1.2759787
• Molar Refractivity: 66.3552 cm^3
• Polarizability: 25.864178 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%