6395-0014 Screening compound: 3-(3-fluorophenyl)-1,4,6-triazatricyclo[6.2.2.0~2,7~]dodec-2(7)-ene-5-thione

6395-0014 Screening compound: 3-(3-fluorophenyl)-1,4,6-triazatricyclo[6.2.2.0~2,7~]dodec-2(7)-ene-5-thione
6395-0014 Screening compound: 3-(3-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 6395-0014
3-(3-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

6395-0014

Molecular Formula

C15H16FN3S (C15 H16 FN3 S)

Compound Name

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

IUPAC name

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

SMILES

Fc1cccc(C(C(N2CCC3CC2)=C3N2)NC2=S)c1

InChI

InChI=1S/C15H16FN3S/c16-11-3-1-2-10(8-11)13-14-12(17-15(20)18-13)9-4-6-19(14)7-5-9/h1-3,8-9,13H,4-7H2,(H2,17,18,20)/t13-/m1/s1

InChI Key

VNYIRMCDZIGSSK-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD05856412

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

2.659

Distribution Coefficient, logD

2.457

Water Solubility, LogSw

-2.86

Polar Surface Area

26.191

Acid Dissociation Constant (pKa)

9.50

Base Dissociation Constant (pKb)

7.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

6395-0014 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6395-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6395-0014?
Check Price and Availability of 6395-0014, 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 6395-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6395-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6395-0014
  • 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 6395-0014 available by request