N-butyl-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 229952
• Molecular Formular: C7H14N2S
• Molecular Mass: 158.26446
• Monoisotopic Mass: 158.08776946
• SMILES: C1(=NCCS1)NCCCC
• Canonical SMILES: CCCCNC1=NCCS1
• InChI: InChI=1S/C7H14N2S/c1-2-3-4-8-7-9-5-6-10-7/h2-6H2,1H3,(H,8,9)
• InChIKey: LPCCCOIMYNLNEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13846-59-8
• MDL Number: MFCD03655880
• PubChem SID: 164285862
• PubChem CID: 3847167

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5846935
• LogD (pH = 7.4): 0.1172273
• Log P: 1.8074346
• Molar Refractivity: 46.3435 cm^3
• Polarizability: 17.842566 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.64

Product Information

• Purity: 95%