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

• ChemBase ID: 118886
• Molecular Formular: C14H16N2OS2
• Molecular Mass: 292.41964
• Monoisotopic Mass: 292.07040514
• SMILES: c12c(nc(n(c1=O)CC=C)S)sc1c2CCCCC1
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c1CCCCCc1s2
• InChI: InChI=1S/C14H16N2OS2/c1-2-8-16-13(17)11-9-6-4-3-5-7-10(9)19-12(11)15-14(16)18/h2H,1,3-8H2,(H,15,18)
• InChIKey: LITBSYKWVZHNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-(prop-2-en-1-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• Synonyms: 3-allyl-2-mercapto-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one; 3-Allyl-2-mercapto-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one

Database IDs

• MDL Number: MFCD03658050; MFCD02329895
• PubChem SID: 162098745
• PubChem CID: 1632742

CALCULATED PROPERTIES

• Acid pKa: 6.4714737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6508503
• LogD (pH = 7.4): 3.9214146
• Log P: 4.690978
• Molar Refractivity: 83.0046 cm^3
• Polarizability: 30.357534 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.299
• Hydrophobicity(logP): 4.046

Product Information

• Purity: 95%; 95+%