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

• ChemBase ID: 52528
• Molecular Formular: C9H13N3S
• Molecular Mass: 195.28462
• Monoisotopic Mass: 195.08301843
• SMILES: NNC(=S)NC(C)c1ccccc1
• Canonical SMILES: NNC(=S)NC(c1ccccc1)C
• InChI: InChI=1S/C9H13N3S/c1-7(11-9(13)12-10)8-5-3-2-4-6-8/h2-7H,10H2,1H3,(H2,11,12,13)
• InChIKey: VPKCPEZYVHRLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21198-23-2
• MDL Number: MFCD11188554
• PubChem SID: 162057291
• PubChem CID: 12386369

CALCULATED PROPERTIES

• Acid pKa: 13.80535
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.5847011
• LogD (pH = 7.4): 1.5941621
• Log P: 1.5942843
• Molar Refractivity: 59.5457 cm^3
• Polarizability: 23.01079 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false