3820-6691 Screening compound: 1-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(2-fluorobenzoyl)thiourea

3820-6691 Screening compound: 1-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(2-fluorobenzoyl)thiourea
3820-6691 Screening compound: 1-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(2-fluorobenzoyl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 3820-6691
1-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(2-fluorobenzoyl)thiourea

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

3820-6691

Molecular Formula

C21H14FN3O2S (C21 H14 FN3 O2 S)

Compound Name

1-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(2-fluorobenzoyl)thiourea

IUPAC name

1-[3-(13-benzoxazol-2-yl)phenyl]-3-(2-fluorobenzoyl)thiourea

SMILES

O=C(c(cccc1)c1F)NC(Nc1cc(-c2nc(cccc3)c3o2)ccc1)=S

InChI

InChI=1S/C21H14FN3O2S/c22-16-9-2-1-8-15(16)19(26)25-21(28)23-14-7-5-6-13(12-14)20-24-17-10-3-4-11-18(17)27-20/h1-12H,(H2,23,25,26,28)

InChI Key

MAJIMLQKRNXWML-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02917955

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.147

Distribution Coefficient, logD

5.143

Water Solubility, LogSw

-5.32

Polar Surface Area

50.050

Acid Dissociation Constant (pKa)

9.39

Base Dissociation Constant (pKb)

-1.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

3820-6691 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3820-6691 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3820-6691?
Check Price and Availability of 3820-6691, 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 3820-6691 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3820-6691
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3820-6691
  • 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 3820-6691 available by request