N-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 229813
• Molecular Formular: C7H14N2S
• Molecular Mass: 158.26446
• Monoisotopic Mass: 158.08776946
• SMILES: C1(=NCCS1)NCC(C)C
• Canonical SMILES: CC(CNC1=NCCS1)C
• InChI: InChI=1S/C7H14N2S/c1-6(2)5-9-7-8-3-4-10-7/h6H,3-5H2,1-2H3,(H,8,9)
• InChIKey: KJGHZGVLJOTEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: (4,5-Dihydro-thiazol-2-yl)-isobutyl-amine

Database IDs

• CAS Number: 79146-95-5
• MDL Number: MFCD03152759
• PubChem SID: 164285723
• PubChem CID: 3818443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.66112214
• LogD (pH = 7.4): 0.083531074
• Log P: 1.7278388
• Molar Refractivity: 46.2141 cm^3
• Polarizability: 17.84257 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.51

Product Information

• Purity: 95%