3-amino-1-(5-chloro-2-methylphenyl)thiourea

• ChemBase ID: 52070
• Molecular Formular: C8H10ClN3S
• Molecular Mass: 215.7031
• Monoisotopic Mass: 215.02839602
• SMILES: NNC(=S)Nc1c(ccc(c1)Cl)C
• Canonical SMILES: Cc1ccc(cc1NC(=S)NN)Cl
• InChI: InChI=1S/C8H10ClN3S/c1-5-2-3-6(9)4-7(5)11-8(13)12-10/h2-4H,10H2,1H3,(H2,11,12,13)
• InChIKey: MNHFCGWLGJWPMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(5-chloro-2-methylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(5-chloro-2-methylphenyl)thiourea
• Synonyms: 4-(5-Chloro-2-methylphenyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 66298-10-0
• MDL Number: MFCD00060572
• PubChem SID: 162056833
• PubChem CID: 2730995

CALCULATED PROPERTIES

• Acid pKa: 9.308738
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.5818796
• LogD (pH = 7.4): 2.5831313
• Log P: 2.5882707
• Molar Refractivity: 61.9187 cm^3
• Polarizability: 22.925663 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false