1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]guanidine

• ChemBase ID: 117548
• Molecular Formular: C11H12N4S
• Molecular Mass: 232.30478
• Monoisotopic Mass: 232.0782674
• SMILES: n1c(csc1C)c1cc(NC(=N)N)ccc1
• Canonical SMILES: NC(=N)Nc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C11H12N4S/c1-7-14-10(6-16-7)8-3-2-4-9(5-8)15-11(12)13/h2-6H,1H3,(H4,12,13,15)
• InChIKey: VXYQNCWIPUSIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]guanidine
• IUPAC Traditional name: 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]guanidine
• Synonyms: N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]guanidine methanesulfonate

Database IDs

• MDL Number: MFCD16653188
• PubChem SID: 162102491
• PubChem CID: 38996201

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6434706
• LogD (pH = 7.4): -0.19668876
• Log P: 1.762172
• Molar Refractivity: 76.6051 cm^3
• Polarizability: 25.644367 Å^3
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.904

Product Information

• Purity: 95+%
• Salt Data: CH3SO3H