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

• ChemBase ID: 307448
• Molecular Formular: C8H12N2S
• Molecular Mass: 168.25928
• Monoisotopic Mass: 168.07211939
• SMILES: c12nc(sc1CCCC2N)C
• Canonical SMILES: Cc1nc2c(s1)CCCC2N
• InChI: InChI=1S/C8H12N2S/c1-5-10-8-6(9)3-2-4-7(8)11-5/h6H,2-4,9H2,1H3
• InChIKey: ZJBTYOOUBNTZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5243479
• LogD (pH = 7.4): 0.02455525
• Log P: 1.2357652
• Molar Refractivity: 45.8533 cm^3
• Polarizability: 17.94475 Å^3
• Polar Surface Area: 38.91 Å^2