3-amino-1-(2-phenylethyl)thiourea

• ChemBase ID: 230569
• Molecular Formular: C9H13N3S
• Molecular Mass: 195.28462
• Monoisotopic Mass: 195.08301843
• SMILES: C(=S)(NN)NCCc1ccccc1
• Canonical SMILES: NNC(=S)NCCc1ccccc1
• InChI: InChI=1S/C9H13N3S/c10-12-9(13)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13)
• InChIKey: OBHWDZDVKIOZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21198-23-2
• MDL Number: MFCD00060594
• PubChem SID: 164286479
• PubChem CID: 2305793

CALCULATED PROPERTIES

• Acid pKa: 13.999535
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.4567618
• LogD (pH = 7.4): 1.466248
• Log P: 1.4663705
• Molar Refractivity: 59.8819 cm^3
• Polarizability: 23.013176 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.921

Product Information

• Purity: 95%