2-ethyl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

• ChemBase ID: 238927
• Molecular Formular: C10H16N2S
• Molecular Mass: 196.31244
• Monoisotopic Mass: 196.10341952
• SMILES: c12c(nc(s1)CC)CCCC2NC
• Canonical SMILES: CNC1CCCc2c1sc(n2)CC
• InChI: InChI=1S/C10H16N2S/c1-3-9-12-8-6-4-5-7(11-2)10(8)13-9/h7,11H,3-6H2,1-2H3
• InChIKey: CMHADCHORCQGAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
• IUPAC Traditional name: 2-ethyl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
• Synonyms: 2-ethyl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

Database IDs

• MDL Number: MFCD16671169
• PubChem SID: 164294837
• PubChem CID: 62079696

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0664783
• LogD (pH = 7.4): 0.33942807
• Log P: 2.0091362
• Molar Refractivity: 55.1241 cm^3
• Polarizability: 21.621468 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.855

Product Information

• Purity: 95%