(3-chloro-4-methoxyphenyl)thiourea

• ChemBase ID: 268993
• Molecular Formular: C8H9ClN2OS
• Molecular Mass: 216.68786
• Monoisotopic Mass: 216.0124116
• SMILES: C(=S)(Nc1cc(c(cc1)OC)Cl)N
• Canonical SMILES: COc1ccc(cc1Cl)NC(=S)N
• InChI: InChI=1S/C8H9ClN2OS/c1-12-7-3-2-5(4-6(7)9)11-8(10)13/h2-4H,1H3,(H3,10,11,13)
• InChIKey: AKTRNWGJVKXGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-methoxyphenyl)thiourea
• IUPAC Traditional name: 3-chloro-4-methoxyphenylthiourea
• Synonyms: (3-chloro-4-methoxyphenyl)thiourea

Database IDs

• MDL Number: MFCD11184337
• PubChem SID: 164324903
• PubChem CID: 15920526

CALCULATED PROPERTIES

• Acid pKa: 9.308744
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.2135894
• LogD (pH = 7.4): 2.208595
• Log P: 2.2136536
• Molar Refractivity: 58.8566 cm^3
• Polarizability: 22.280209 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.556

Product Information

• Purity: 95%