N-butyl-5,6-dihydro-4H-1,3-thiazin-2-amine

• ChemBase ID: 230862
• Molecular Formular: C8H16N2S
• Molecular Mass: 172.29104
• Monoisotopic Mass: 172.10341952
• SMILES: C1(=NCCCS1)NCCCC
• Canonical SMILES: CCCCNC1=NCCCS1
• InChI: InChI=1S/C8H16N2S/c1-2-3-5-9-8-10-6-4-7-11-8/h2-7H2,1H3,(H,9,10)
• InChIKey: VJGAOKNEAWCDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-5,6-dihydro-4H-1,3-thiazin-2-amine
• IUPAC Traditional name: N-butyl-5,6-dihydro-4H-1,3-thiazin-2-amine
• Synonyms: Butyl-(5,6-dihydro-4H-[1,3]thiazin-2-yl)-amine

Database IDs

• CAS Number: 13677-17-3
• MDL Number: MFCD03950783
• PubChem SID: 164286772
• PubChem CID: 3707289

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3782422
• LogD (pH = 7.4): 0.15941712
• Log P: 2.0233018
• Molar Refractivity: 51.0549 cm^3
• Polarizability: 19.684637 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.199

Product Information

• Purity: 95%