3-methyl-2,3-dihydro-1,3-benzothiazol-2-imine

• ChemBase ID: 116204
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: c1(=N)n(c2c(s1)cccc2)C
• Canonical SMILES: Cn1c(=N)sc2c1cccc2
• InChI: InChI=1S/C8H8N2S/c1-10-6-4-2-3-5-7(6)11-8(10)9/h2-5,9H,1H3
• InChIKey: VYFQTZSQRZCAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,3-dihydro-1,3-benzothiazol-2-imine
• IUPAC Traditional name: 3-methyl-1,3-benzothiazol-2-imine
• Synonyms: 3-methyl-1,3-benzothiazol-2(3H)-imine; 3-Methyl-3H-benzothiazol-2-ylideneamine

Database IDs

• CAS Number: 14779-16-9
• MDL Number: MFCD00126967
• PubChem SID: 162101486
• PubChem CID: 84642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4513028
• LogD (pH = 7.4): 2.008913
• Log P: 2.0237753
• Molar Refractivity: 59.4143 cm^3
• Polarizability: 18.196815 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Partition Coefficient: 2.62
• Hydrophobicity(logP): 3.246

Product Information

• Purity: 92%; 95%