4-amino-1H,2H-thieno[2,3-d]pyrimidine-2-thione

• ChemBase ID: 255845
• Molecular Formular: C6H5N3S2
• Molecular Mass: 183.254
• Monoisotopic Mass: 182.99248918
• SMILES: n1c(c2c([nH]c1=S)scc2)N
• Canonical SMILES: S=c1nc(N)c2c([nH]1)scc2
• InChI: InChI=1S/C6H5N3S2/c7-4-3-1-2-11-5(3)9-6(10)8-4/h1-2H,(H3,7,8,9,10)
• InChIKey: HEDDJCBSSBXDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1H,2H-thieno[2,3-d]pyrimidine-2-thione
• IUPAC Traditional name: 4-amino-1H-thieno[2,3-d]pyrimidine-2-thione
• Synonyms: 4-amino-1H,2H-thieno[2,3-d]pyrimidine-2-thione

Database IDs

• MDL Number: MFCD07690604
• PubChem SID: 164311755
• PubChem CID: 7064094

CALCULATED PROPERTIES

• Acid pKa: 8.220531
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2001953
• LogD (pH = 7.4): 1.143099
• Log P: 1.20098
• Molar Refractivity: 50.0119 cm^3
• Polarizability: 18.38918 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): -1.156

Product Information

• Purity: 95%