2-{3-imino-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl}ethan-1-ol

• ChemBase ID: 311587
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: c12c(ncn(c1=N)CCO)sc1c2CCCC1
• Canonical SMILES: OCCn1cnc2c(c1=N)c1CCCCc1s2
• InChI: InChI=1S/C12H15N3OS/c13-11-10-8-3-1-2-4-9(8)17-12(10)14-7-15(11)5-6-16/h7,13,16H,1-6H2
• InChIKey: GLIGWMHLDKUHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-imino-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}ethan-1-ol
• IUPAC Traditional name: 2-{3-imino-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}ethanol
• Synonyms: 2-(4-imino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)ethanol

Database IDs

• CAS Number: 342396-95-6
• MDL Number: MFCD00841098

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1256317
• LogD (pH = 7.4): 1.9174001
• Log P: 1.9515089
• Molar Refractivity: 80.6444 cm^3
• Polarizability: 25.31852 Å^3
• Polar Surface Area: 59.68 Å^2