3-butyl-1-[(4-methylphenyl)methyl]thiourea

• ChemBase ID: 264161
• Molecular Formular: C13H20N2S
• Molecular Mass: 236.3763
• Monoisotopic Mass: 236.13471965
• SMILES: C(=S)(NCc1ccc(cc1)C)NCCCC
• Canonical SMILES: CCCCNC(=S)NCc1ccc(cc1)C
• InChI: InChI=1S/C13H20N2S/c1-3-4-9-14-13(16)15-10-12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15,16)
• InChIKey: JGHYJPCZTXOEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-[(4-methylphenyl)methyl]thiourea
• IUPAC Traditional name: 3-butyl-1-[(4-methylphenyl)methyl]thiourea
• Synonyms: 3-butyl-1-[(4-methylphenyl)methyl]thiourea

Database IDs

• MDL Number: MFCD02856805
• PubChem SID: 164320071
• PubChem CID: 19649309

CALCULATED PROPERTIES

• Acid pKa: 13.350183
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.535181
• LogD (pH = 7.4): 3.5351806
• Log P: 3.5351813
• Molar Refractivity: 74.4543 cm^3
• Polarizability: 28.89892 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.426

Product Information

• Purity: 95%