3-amino-1-(2,5-diethoxyphenyl)thiourea

• ChemBase ID: 268995
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: C(=S)(Nc1cc(ccc1OCC)OCC)NN
• Canonical SMILES: CCOc1ccc(c(c1)NC(=S)NN)OCC
• InChI: InChI=1S/C11H17N3O2S/c1-3-15-8-5-6-10(16-4-2)9(7-8)13-11(17)14-12/h5-7H,3-4,12H2,1-2H3,(H2,13,14,17)
• InChIKey: IJLHHPBZFHXTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,5-diethoxyphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2,5-diethoxyphenyl)thiourea
• Synonyms: 3-amino-1-(2,5-diethoxyphenyl)thiourea

Database IDs

• MDL Number: MFCD10693408
• PubChem SID: 164324905
• PubChem CID: 21858988

CALCULATED PROPERTIES

• Acid pKa: 10.914539
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8627532
• LogD (pH = 7.4): 1.8688716
• Log P: 1.8690779
• Molar Refractivity: 74.4963 cm^3
• Polarizability: 28.019197 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%