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

• ChemBase ID: 113141
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: C1(=NCCCS1)Nc1ccccc1
• Canonical SMILES: c1ccc(cc1)NC1=NCCCS1
• InChI: InChI=1S/C10H12N2S/c1-2-5-9(6-3-1)12-10-11-7-4-8-13-10/h1-3,5-6H,4,7-8H2,(H,11,12)
• InChIKey: ITMNZMYUHMBOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3420-40-4
• MDL Number: MFCD00459967; MFCD00957213
• PubChem SID: 162097706
• PubChem CID: 605734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4746815
• LogD (pH = 7.4): 2.5393214
• Log P: 2.6058712
• Molar Refractivity: 58.7397 cm^3
• Polarizability: 21.921797 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Partition Coefficient: 2.674
• Hydrophobicity(logP): 0.602

Product Information

• Purity: 95%; 95+%