1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(phenylsulfanyl)phenyl]guanidine

• ChemBase ID: 61242
• Molecular Formular: C19H19N5S
• Molecular Mass: 349.45266
• Monoisotopic Mass: 349.13611663
• SMILES: c1c(nc(nc1C)NC(=N)Nc1ccccc1Sc1ccccc1)C
• Canonical SMILES: N=C(Nc1ccccc1Sc1ccccc1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H19N5S/c1-13-12-14(2)22-19(21-13)24-18(20)23-16-10-6-7-11-17(16)25-15-8-4-3-5-9-15/h3-12H,1-2H3,(H3,20,21,22,23,24)
• InChIKey: LIZZIZMITZEMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(phenylsulfanyl)phenyl]guanidine
• IUPAC Traditional name: 1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(phenylsulfanyl)phenyl]guanidine
• Synonyms: N-(4,6-Dimethylpyrimidin-2-yl)-N'-[2-(phenylthio)-phenyl]guanidine

Database IDs

• MDL Number: MFCD03941485
• PubChem SID: 162026983
• PubChem CID: 9587612

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.185325
• LogD (pH = 7.4): 4.3357797
• Log P: 4.3380823
• Molar Refractivity: 117.0022 cm^3
• Polarizability: 39.137787 Å^3
• Polar Surface Area: 73.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false