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

• ChemBase ID: 229582
• Molecular Formular: C11H13ClN2S
• Molecular Mass: 240.75232
• Monoisotopic Mass: 240.04879711
• SMILES: C1(=NCCCS1)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1Cl)NC1=NCCCS1
• InChI: InChI=1S/C11H13ClN2S/c1-8-3-4-9(7-10(8)12)14-11-13-5-2-6-15-11/h3-4,7H,2,5-6H2,1H3,(H,13,14)
• InChIKey: NGTRUJXCTVJOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
• IUPAC Traditional name: N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
• Synonyms: (3-Chloro-4-methyl-phenyl)-(5,6-dihydro-4H-[1,3]thiazin-2-yl)-amine

Database IDs

• MDL Number: MFCD02725641
• PubChem SID: 164285492
• PubChem CID: 2384564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6125574
• LogD (pH = 7.4): 3.6600034
• Log P: 3.7233374
• Molar Refractivity: 68.5857 cm^3
• Polarizability: 25.541527 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.814

Product Information

• Purity: 95%