3-amino-1-(3-chloro-2-methylphenyl)thiourea

• ChemBase ID: 230575
• Molecular Formular: C8H10ClN3S
• Molecular Mass: 215.7031
• Monoisotopic Mass: 215.02839602
• SMILES: C(=S)(Nc1c(c(Cl)ccc1)C)NN
• Canonical SMILES: Cc1c(NC(=S)NN)cccc1Cl
• InChI: InChI=1S/C8H10ClN3S/c1-5-6(9)3-2-4-7(5)11-8(13)12-10/h2-4H,10H2,1H3,(H2,11,12,13)
• InChIKey: RJUKILVNVJJBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3-chloro-2-methylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(3-chloro-2-methylphenyl)thiourea
• Synonyms: N-(3-chloro-2-methylphenyl)hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD00025140
• PubChem SID: 164286485
• PubChem CID: 855076

CALCULATED PROPERTIES

• Acid pKa: 9.313208
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.5818803
• LogD (pH = 7.4): 2.5831828
• Log P: 2.5882707
• Molar Refractivity: 61.9187 cm^3
• Polarizability: 22.928436 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.471

Product Information

• Purity: 95%