7-phenyl-3H,4H-pyrimido[4,5-d][1,3]diazine-4-thione

• ChemBase ID: 276344
• Molecular Formular: C12H8N4S
• Molecular Mass: 240.28372
• Monoisotopic Mass: 240.04696728
• SMILES: c12nc(ncc1c(=S)[nH]cn2)c1ccccc1
• Canonical SMILES: S=c1[nH]cnc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C12H8N4S/c17-12-9-6-13-10(8-4-2-1-3-5-8)16-11(9)14-7-15-12/h1-7H,(H,13,14,15,16,17)
• InChIKey: INOQSYITPPQBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-phenyl-3H,4H-pyrimido[4,5-d][1,3]diazine-4-thione
• IUPAC Traditional name: 7-phenyl-3H-pyrimido[4,5-d][1,3]diazine-4-thione
• Synonyms: 7-phenylpyrimido[4,5-d]pyrimidine-4(3H)-thione

Database IDs

• MDL Number: MFCD19382150
• PubChem SID: 164332254
• PubChem CID: 54594145

CALCULATED PROPERTIES

• Acid pKa: 7.448264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4289112
• LogD (pH = 7.4): 2.1880336
• Log P: 2.4333572
• Molar Refractivity: 83.2792 cm^3
• Polarizability: 26.864754 Å^3
• Polar Surface Area: 50.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.719

Product Information

• Purity: 95%