4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}benzohydrazide

• ChemBase ID: 230492
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: c1(nc(cc(n1)C)C)SCc1ccc(C(=O)NN)cc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)CSc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H16N4OS/c1-9-7-10(2)17-14(16-9)20-8-11-3-5-12(6-4-11)13(19)18-15/h3-7H,8,15H2,1-2H3,(H,18,19)
• InChIKey: BOBVTCLUZBIHND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}benzohydrazide
• IUPAC Traditional name: 4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}benzohydrazide
• Synonyms: 4-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD03147249
• PubChem SID: 164286402
• PubChem CID: 2435388

CALCULATED PROPERTIES

• Acid pKa: 14.382111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7892079
• LogD (pH = 7.4): 1.7942739
• Log P: 1.7943387
• Molar Refractivity: 82.8345 cm^3
• Polarizability: 30.834042 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%