3,6-dimethyl-2,3-dihydro-1,3-benzothiazol-2-imine

• ChemBase ID: 229544
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: c1(=N)n(c2c(s1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)sc(=N)n2C
• InChI: InChI=1S/C9H10N2S/c1-6-3-4-7-8(5-6)12-9(10)11(7)2/h3-5,10H,1-2H3
• InChIKey: PMACKGVXHRBIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-2,3-dihydro-1,3-benzothiazol-2-imine
• IUPAC Traditional name: 3,6-dimethyl-1,3-benzothiazol-2-imine
• Synonyms: 3,6-Dimethyl-3H-benzothiazol-2-ylideneamine

Database IDs

• CAS Number: 52853-54-0
• MDL Number: MFCD03030156
• PubChem SID: 164285454
• PubChem CID: 2049585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.784101
• LogD (pH = 7.4): 2.5119839
• Log P: 2.5371969
• Molar Refractivity: 64.4555 cm^3
• Polarizability: 19.961697 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%