3-amino-1-[2-(4-methylphenyl)ethyl]thiourea

• ChemBase ID: 52154
• Molecular Formular: C10H15N3S
• Molecular Mass: 209.3112
• Monoisotopic Mass: 209.0986685
• SMILES: NNC(=S)NCCc1ccc(cc1)C
• Canonical SMILES: NNC(=S)NCCc1ccc(cc1)C
• InChI: InChI=1S/C10H15N3S/c1-8-2-4-9(5-3-8)6-7-12-10(14)13-11/h2-5H,6-7,11H2,1H3,(H2,12,13,14)
• InChIKey: KWOCYSPVVMXDPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[2-(4-methylphenyl)ethyl]thiourea
• IUPAC Traditional name: 3-amino-1-[2-(4-methylphenyl)ethyl]thiourea
• Synonyms: 4-(4-Methylphenethyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 206761-75-3
• MDL Number: MFCD00060595
• PubChem SID: 162056917
• PubChem CID: 2759979

CALCULATED PROPERTIES

• Acid pKa: 13.99943
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.9701833
• LogD (pH = 7.4): 1.9796695
• Log P: 1.9797918
• Molar Refractivity: 64.9231 cm^3
• Polarizability: 24.779276 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false