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

• ChemBase ID: 262802
• Molecular Formular: C12H12N2S
• Molecular Mass: 216.30208
• Monoisotopic Mass: 216.07211939
• SMILES: C(=S)(Nc1c2c(ccc1)cccc2)NC
• Canonical SMILES: CNC(=S)Nc1cccc2c1cccc2
• InChI: InChI=1S/C12H12N2S/c1-13-12(15)14-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H2,13,14,15)
• InChIKey: VNYCNEZSUHRXMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(naphthalen-1-yl)thiourea
• IUPAC Traditional name: 3-methyl-1-(naphthalen-1-yl)thiourea
• Synonyms: 3-methyl-1-naphthalen-1-ylthiourea

Database IDs

• MDL Number: MFCD03760758
• PubChem SID: 164318712
• PubChem CID: 2266887

CALCULATED PROPERTIES

• Acid pKa: 9.443574
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.980386
• LogD (pH = 7.4): 2.976718
• Log P: 2.980433
• Molar Refractivity: 68.9355 cm^3
• Polarizability: 27.355125 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.055

Product Information

• Purity: 95%