1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]guanidine

• ChemBase ID: 117558
• Molecular Formular: C15H14N4S
• Molecular Mass: 282.36346
• Monoisotopic Mass: 282.09391747
• SMILES: c1(nc2c(s1)cc(cc2)C)c1ccc(NC(=N)N)cc1
• Canonical SMILES: NC(=N)Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C
• InChI: InChI=1S/C15H14N4S/c1-9-2-7-12-13(8-9)20-14(19-12)10-3-5-11(6-4-10)18-15(16)17/h2-8H,1H3,(H4,16,17,18)
• InChIKey: WVTBXWSYCLOUMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]guanidine
• IUPAC Traditional name: 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]guanidine
• Synonyms: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]guanidine

Database IDs

• MDL Number: MFCD16653195
• PubChem SID: 162091119
• PubChem CID: 45496565

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2896265
• LogD (pH = 7.4): 2.4159868
• Log P: 3.6256564
• Molar Refractivity: 103.4053 cm^3
• Polarizability: 32.51724 Å^3
• Polar Surface Area: 74.79 Å^2

PROPERTIES

Physical Property

• Partition Coefficient: 3.425

Product Information

• Purity: 95+%