(3-chloro-2-methylphenyl)thiourea

• ChemBase ID: 52071
• Molecular Formular: C8H9ClN2S
• Molecular Mass: 200.68846
• Monoisotopic Mass: 200.01749698
• SMILES: N(C(=S)N)c1c(c(ccc1)Cl)C
• Canonical SMILES: Cc1c(NC(=S)N)cccc1Cl
• InChI: InChI=1S/C8H9ClN2S/c1-5-6(9)3-2-4-7(5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
• InChIKey: AHBGQCBZPGOVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-methylphenyl)thiourea
• IUPAC Traditional name: 3-chloro-2-methylphenylthiourea
• Synonyms: 1-(3-Chloro-2-methylphenyl)-2-thiourea; (3-chloro-2-methylphenyl)thiourea

Database IDs

• CAS Number: 63980-70-1
• MDL Number: MFCD00060442
• PubChem SID: 162056834
• PubChem CID: 2757700

CALCULATED PROPERTIES

• Acid pKa: 9.342248
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.884687
• LogD (pH = 7.4): 2.880061
• Log P: 2.8847463
• Molar Refractivity: 57.4346 cm^3
• Polarizability: 21.497644 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-183°C
• Hydrophobicity(logP): 1.699

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%