N-(5-methylheptyl)-5,6-dihydro-4H-1,3-thiazin-2-amine

• ChemBase ID: 229817
• Molecular Formular: C12H24N2S
• Molecular Mass: 228.39736
• Monoisotopic Mass: 228.16601978
• SMILES: C1(=NCCCS1)NCCCCC(CC)C
• Canonical SMILES: CCC(CCCCNC1=NCCCS1)C
• InChI: InChI=1S/C12H24N2S/c1-3-11(2)7-4-5-8-13-12-14-9-6-10-15-12/h11H,3-10H2,1-2H3,(H,13,14)
• InChIKey: PVMDQZFDLAEDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152757
• PubChem SID: 164285727
• PubChem CID: 3611366

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.24249
• LogD (pH = 7.4): 1.7803034
• Log P: 3.644027
• Molar Refractivity: 69.4065 cm^3
• Polarizability: 27.0603 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.185

Product Information

• Purity: 95%