1-(2-methyl-1,3-benzothiazol-5-yl)guanidine

• ChemBase ID: 117545
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: n1c2c(sc1C)ccc(c2)NC(=N)N
• Canonical SMILES: NC(=N)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C9H10N4S/c1-5-12-7-4-6(13-9(10)11)2-3-8(7)14-5/h2-4H,1H3,(H4,10,11,13)
• InChIKey: QJLNNSPIQAPYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1,3-benzothiazol-5-yl)guanidine
• IUPAC Traditional name: 1-(2-methyl-1,3-benzothiazol-5-yl)guanidine
• Synonyms: N-(2-methyl-1,3-benzothiazol-5-yl)guanidine methanesulfonate

Database IDs

• MDL Number: MFCD16653186
• PubChem SID: 162089461
• PubChem CID: 18697929

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.83806443
• Log P: 1.2105296
• Molar Refractivity: 67.7032 cm^3
• Polarizability: 22.207737 Å^3
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2026324

PROPERTIES

Physical Property

• Partition Coefficient: 1.465

Product Information

• Purity: 95+%
• Salt Data: CH3SO3H