3H,4H-[1,3]diazino[4,5-d]pyrimidine-4-thione

• ChemBase ID: 275630
• Molecular Formular: C6H4N4S
• Molecular Mass: 164.18776
• Monoisotopic Mass: 164.01566715
• SMILES: c12c(=S)[nH]cnc1ncnc2
• Canonical SMILES: S=c1[nH]cnc2c1cncn2
• InChI: InChI=1S/C6H4N4S/c11-6-4-1-7-2-8-5(4)9-3-10-6/h1-3H,(H,7,8,9,10,11)
• InChIKey: QFLIYZSAUNUZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,4H-[1,3]diazino[4,5-d]pyrimidine-4-thione
• IUPAC Traditional name: 3H-[1,3]diazino[4,5-d]pyrimidine-4-thione
• Synonyms: 3H,4H-[1,3]diazino[4,5-d]pyrimidine-4-thione

Database IDs

• MDL Number: MFCD18917391
• PubChem SID: 164331540
• PubChem CID: 4271731

CALCULATED PROPERTIES

• Acid pKa: 7.33193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27993724
• LogD (pH = 7.4): 0.0035408775
• Log P: 0.28555855
• Molar Refractivity: 47.8681 cm^3
• Polarizability: 16.583195 Å^3
• Polar Surface Area: 50.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.074

Product Information

• Purity: 95%