11-(2-methylpropyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 233092
• Molecular Formular: C13H16N2OS2
• Molecular Mass: 280.40894
• Monoisotopic Mass: 280.07040514
• SMILES: c12c(nc(n(c1=O)CC(C)C)S)sc1c2CCC1
• Canonical SMILES: CC(Cn1c(S)nc2c(c1=O)c1CCCc1s2)C
• InChI: InChI=1S/C13H16N2OS2/c1-7(2)6-15-12(16)10-8-4-3-5-9(8)18-11(10)14-13(15)17/h7H,3-6H2,1-2H3,(H,14,17)
• InChIKey: FEVGYXUUDCKIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2-methylpropyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 11-(2-methylpropyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 3-isobutyl-2-mercapto-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03798504
• PubChem SID: 164289002
• PubChem CID: 917149

CALCULATED PROPERTIES

• Acid pKa: 6.459764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.274497
• LogD (pH = 7.4): 3.5398803
• Log P: 4.314894
• Molar Refractivity: 78.3841 cm^3
• Polarizability: 28.767593 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.611

Product Information

• Purity: 95%