3-amino-1-(naphthalen-1-yl)thiourea

• ChemBase ID: 52166
• Molecular Formular: C11H11N3S
• Molecular Mass: 217.29014
• Monoisotopic Mass: 217.06736837
• SMILES: NNC(=S)Nc1cccc2ccccc12
• Canonical SMILES: NNC(=S)Nc1cccc2c1cccc2
• InChI: InChI=1S/C11H11N3S/c12-14-11(15)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,12H2,(H2,13,14,15)
• InChIKey: TZGQJLSTYZDCHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(naphthalen-1-yl)thiourea
• IUPAC Traditional name: 3-amino-1-(naphthalen-1-yl)thiourea
• Synonyms: 4-(1-Naphthyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 42135-78-4
• MDL Number: MFCD00060343
• PubChem SID: 162056929
• PubChem CID: 2760175

CALCULATED PROPERTIES

• Acid pKa: 9.4299965
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.4539065
• LogD (pH = 7.4): 2.4563687
• Log P: 2.4602814
• Molar Refractivity: 68.5229 cm^3
• Polarizability: 26.913132 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C (dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false