(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiourea

• ChemBase ID: 269162
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: C(=S)(Nc1cc2c(OCCCO2)cc1)N
• Canonical SMILES: NC(=S)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C10H12N2O2S/c11-10(15)12-7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2,(H3,11,12,15)
• InChIKey: BPTFVQBOOQPKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiourea
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepin-7-ylthiourea
• Synonyms: 3,4-dihydro-2H-1,5-benzodioxepin-7-ylthiourea

Database IDs

• MDL Number: MFCD10693673
• PubChem SID: 164325072
• PubChem CID: 43113929

CALCULATED PROPERTIES

• Acid pKa: 9.404657
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3403211
• LogD (pH = 7.4): 1.3363111
• Log P: 1.3403724
• Molar Refractivity: 63.4114 cm^3
• Polarizability: 24.02039 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.957

Product Information

• Purity: 95%