[1-(2,4-dichlorophenyl)ethyl]thiourea

• ChemBase ID: 270710
• Molecular Formular: C9H10Cl2N2S
• Molecular Mass: 249.1601
• Monoisotopic Mass: 247.99417469
• SMILES: c1(c(cc(cc1)Cl)Cl)C(NC(=S)N)C
• Canonical SMILES: NC(=S)NC(c1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C9H10Cl2N2S/c1-5(13-9(12)14)7-3-2-6(10)4-8(7)11/h2-5H,1H3,(H3,12,13,14)
• InChIKey: TZOJBQPAHVWAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,4-dichlorophenyl)ethyl]thiourea
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)ethylthiourea
• Synonyms: [1-(2,4-dichlorophenyl)ethyl]thiourea

Database IDs

• MDL Number: MFCD10688722
• PubChem SID: 164326620
• PubChem CID: 43148905

CALCULATED PROPERTIES

• Acid pKa: 13.976832
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.0988493
• LogD (pH = 7.4): 3.098849
• Log P: 3.0988493
• Molar Refractivity: 64.6712 cm^3
• Polarizability: 25.299532 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.809

Product Information

• Purity: 95%