3-amino-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-thiol

• ChemBase ID: 231498
• Molecular Formular: C10H11N3S2
• Molecular Mass: 237.34444
• Monoisotopic Mass: 237.03943937
• SMILES: c12c(c(nc(n1)S)N)c1c(s2)CCCC1
• Canonical SMILES: Sc1nc(N)c2c(n1)sc1c2CCCC1
• InChI: InChI=1S/C10H11N3S2/c11-8-7-5-3-1-2-4-6(5)15-9(7)13-10(14)12-8/h1-4H2,(H3,11,12,13,14)
• InChIKey: BVCFRCXNYKHHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene-5-thiol
• IUPAC Traditional name: 3-amino-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene-5-thiol
• Synonyms: 4-Amino-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine-2-thiol

Database IDs

• MDL Number: MFCD00682294
• PubChem SID: 164287408
• PubChem CID: 738893

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4144437
• LogD (pH = 7.4): 3.4129488
• Log P: 3.4154408
• Molar Refractivity: 66.405 cm^3
• Polarizability: 24.741776 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.6254425

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.474

Product Information

• Purity: 95%