3-amino-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-thiol

• ChemBase ID: 231499
• Molecular Formular: C11H13N3S2
• Molecular Mass: 251.37102
• Monoisotopic Mass: 251.05508943
• SMILES: c12c(c(nc(n1)S)N)c1c(s2)CC(CC1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(N)nc(n1)S
• InChI: InChI=1S/C11H13N3S2/c1-5-2-3-6-7(4-5)16-10-8(6)9(12)13-11(15)14-10/h5H,2-4H2,1H3,(H3,12,13,14,15)
• InChIKey: XYQNAGGEYUXJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-11-methyl-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-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene-5-thiol
• Synonyms: 4-Amino-7-methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine-2-thiol

Database IDs

• MDL Number: MFCD02631165
• PubChem SID: 164287409
• PubChem CID: 2910396

CALCULATED PROPERTIES

• Acid pKa: 9.687813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7014794
• LogD (pH = 7.4): 3.7002988
• Log P: 3.7024598
• Molar Refractivity: 70.9536 cm^3
• Polarizability: 26.580267 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.993

Product Information

• Purity: 95%