3-amino-3-tert-butyl-1-[(4-fluorophenyl)methyl]thiourea

• ChemBase ID: 230865
• Molecular Formular: C12H18FN3S
• Molecular Mass: 255.3548232
• Monoisotopic Mass: 255.12054681
• SMILES: C(=S)(N(C(C)(C)C)N)NCc1ccc(F)cc1
• Canonical SMILES: NN(C(C)(C)C)C(=S)NCc1ccc(cc1)F
• InChI: InChI=1S/C12H18FN3S/c1-12(2,3)16(14)11(17)15-8-9-4-6-10(13)7-5-9/h4-7H,8,14H2,1-3H3,(H,15,17)
• InChIKey: SINLBLMPWLCJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-tert-butyl-1-[(4-fluorophenyl)methyl]thiourea
• IUPAC Traditional name: 3-amino-3-tert-butyl-1-[(4-fluorophenyl)methyl]thiourea
• Synonyms: 1-tert-butyl-N-(4-fluorobenzyl)hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD03950786
• PubChem SID: 164286775
• PubChem CID: 2396463

CALCULATED PROPERTIES

• Acid pKa: 13.459213
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.5389378
• LogD (pH = 7.4): 2.59725
• Log P: 2.5980468
• Molar Refractivity: 74.0456 cm^3
• Polarizability: 28.160057 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.912

Product Information

• Purity: 95%