3-amino-1-(3-chloro-4-methylphenyl)thiourea

• ChemBase ID: 52069
• Molecular Formular: C8H10ClN3S
• Molecular Mass: 215.7031
• Monoisotopic Mass: 215.02839602
• SMILES: NNC(=S)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: NNC(=S)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C8H10ClN3S/c1-5-2-3-6(4-7(5)9)11-8(13)12-10/h2-4H,10H2,1H3,(H2,11,12,13)
• InChIKey: AXMJKVNNZKVUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3-chloro-4-methylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(3-chloro-4-methylphenyl)thiourea
• Synonyms: 4-(3-Chloro-4-methylphenyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 78862-75-6
• MDL Number: MFCD00060571
• PubChem SID: 162056832
• PubChem CID: 2757699

CALCULATED PROPERTIES

• Acid pKa: 9.328389
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.581882
• LogD (pH = 7.4): 2.5833538
• Log P: 2.5882707
• Molar Refractivity: 61.9187 cm^3
• Polarizability: 22.927967 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168°C (dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false