6-methyl-1,3-benzothiazole-2,4-diamine

• ChemBase ID: 308844
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: n1c2c(sc1N)cc(cc2N)C
• Canonical SMILES: Cc1cc(N)c2c(c1)sc(n2)N
• InChI: InChI=1S/C8H9N3S/c1-4-2-5(9)7-6(3-4)12-8(10)11-7/h2-3H,9H2,1H3,(H2,10,11)
• InChIKey: ATMSLSAMHWYQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,3-benzothiazole-2,4-diamine
• IUPAC Traditional name: 6-methyl-1,3-benzothiazole-2,4-diamine
• Synonyms: 6-methyl-1,3-benzothiazole-2,4-diamine

Database IDs

• CAS Number: 1071346-94-5
• MDL Number: MFCD11695879

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4967479
• LogD (pH = 7.4): 1.6508853
• Log P: 1.6532912
• Molar Refractivity: 51.044 cm^3
• Polarizability: 19.633806 Å^3
• Polar Surface Area: 64.93 Å^2