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

• ChemBase ID: 229857
• Molecular Formular: C10H10Cl2N2S
• Molecular Mass: 261.1708
• Monoisotopic Mass: 259.99417469
• SMILES: C1(=NCCCS1)Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)NC1=NCCCS1
• InChI: InChI=1S/C10H10Cl2N2S/c11-8-3-2-7(6-9(8)12)14-10-13-4-1-5-15-10/h2-3,6H,1,4-5H2,(H,13,14)
• InChIKey: CXSKSYHKTWRGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02948192
• PubChem SID: 164285767
• PubChem CID: 3863745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0008028
• LogD (pH = 7.4): 3.7842643
• Log P: 3.8139606
• Molar Refractivity: 68.3493 cm^3
• Polarizability: 25.698841 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.908

Product Information

• Purity: 95%