[(4-methylphenyl)amino]thiourea

• ChemBase ID: 39767
• Molecular Formular: C8H11N3S
• Molecular Mass: 181.25804
• Monoisotopic Mass: 181.06736837
• SMILES: C(=S)(NNc1ccc(cc1)C)N
• Canonical SMILES: NC(=S)NNc1ccc(cc1)C
• InChI: InChI=1S/C8H11N3S/c1-6-2-4-7(5-3-6)10-11-8(9)12/h2-5,10H,1H3,(H3,9,11,12)
• InChIKey: ZJZYNGKMVXGCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methylphenyl)amino]thiourea
• IUPAC Traditional name: (4-methylphenyl)aminothiourea
• Synonyms: 2-(4-Methylphenyl)-1-hydrazinecarbothioamide

Database IDs

• CAS Number: 7382-40-3
• MDL Number: MFCD03791137
• PubChem SID: 161003074
• PubChem CID: 4286177

CALCULATED PROPERTIES

• Acid pKa: 13.9728365
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.1416602
• LogD (pH = 7.4): 2.1416602
• Log P: 2.1416602
• Molar Refractivity: 55.8553 cm^3
• Polarizability: 20.78885 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 173 °C; 172-173°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%