4-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase ID: 231611
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: c12c(ncn(c1=O)N)sc1c2CCCCC1
• Canonical SMILES: O=c1n(N)cnc2c1c1CCCCCc1s2
• InChI: InChI=1S/C11H13N3OS/c12-14-6-13-10-9(11(14)15)7-4-2-1-3-5-8(7)16-10/h6H,1-5,12H2
• InChIKey: BSQFGRVXNDXPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-amino-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• Synonyms: 3-Amino-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one

Database IDs

• MDL Number: MFCD03028398
• PubChem SID: 164287521
• PubChem CID: 2928121

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4032836
• LogD (pH = 7.4): 2.4039576
• Log P: 2.4039664
• Molar Refractivity: 65.6705 cm^3
• Polarizability: 23.445038 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.207

Product Information

• Purity: 95%