3306-0006 Screening compound: 3-(4-fluorophenyl)-1,4,6-triazatricyclo[6.2.2.0~2,7~]dodec-2(7)-ene-5-thione

3306-0006 Screening compound: 3-(4-fluorophenyl)-1,4,6-triazatricyclo[6.2.2.0~2,7~]dodec-2(7)-ene-5-thione
3306-0006 Screening compound: 3-(4-fluorophenyl)-1,4,6-triazatricyclo[6.2.2.0~2,7~]dodec-2(7)-ene-5-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3306-0006
3-(4-fluorophenyl)-1,4,6-triazatricyclo[6.2.2.0~2,7~]dodec-2(7)-ene-5-thione

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

3306-0006

Molecular Formula

C15H16FN3S (C15 H16 FN3 S)

Compound Name

3-(4-fluorophenyl)-1,4,6-triazatricyclo[6.2.2.0~2,7~]dodec-2(7)-ene-5-thione

IUPAC name

3-(4-fluorophenyl)-146-triazatricyclo[6.2.2.0^{27}]dodec-2(7)-ene-5-thione

SMILES

Fc1ccc(C(C(N2CCC3CC2)=C3N2)NC2=S)cc1

InChI

InChI=1S/C15H16FN3S/c16-11-3-1-9(2-4-11)12-14-13(18-15(20)17-12)10-5-7-19(14)8-6-10/h1-4,10,12H,5-8H2,(H2,17,18,20)/t12-/m1/s1

InChI Key

SYWOYULYYTYSIU-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD01050857

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

289.38

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.503

Distribution Coefficient, logD

2.114

Water Solubility, LogSw

-2.53

Polar Surface Area

26.191

Acid Dissociation Constant (pKa)

9.50

Base Dissociation Constant (pKb)

6.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

3306-0006 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

GPCR Targeted Library (31838 compounds)

New Agro Library (44492 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3306-0006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3306-0006?
Check Price and Availability of 3306-0006, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3306-0006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3306-0006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3306-0006
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 3306-0006 available by request