N-benzyl-4,4-dimethyl-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 229945
• Molecular Formular: C12H16N2S
• Molecular Mass: 220.33384
• Monoisotopic Mass: 220.10341952
• SMILES: C1(=NC(CS1)(C)C)NCc1ccccc1
• Canonical SMILES: CC1(C)CSC(=N1)NCc1ccccc1
• InChI: InChI=1S/C12H16N2S/c1-12(2)9-15-11(14-12)13-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
• InChIKey: JXTBEMXNYIIFJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4,4-dimethyl-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-benzyl-4,4-dimethyl-5H-1,3-thiazol-2-amine
• Synonyms: Benzyl-(4,4-dimethyl-4,5-dihydro-thiazol-2-yl)-amine

Database IDs

• CAS Number: 125101-40-8
• MDL Number: MFCD03653071
• PubChem SID: 164285855
• PubChem CID: 2376018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7431903
• LogD (pH = 7.4): 2.2038987
• Log P: 2.9051604
• Molar Refractivity: 66.1395 cm^3
• Polarizability: 25.60868 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.11

Product Information

• Purity: 95%