4492-0043 Screening compound: 1,1-dibenzyl-3-(3-chloro-4-fluorophenyl)thiourea

4492-0043 Screening compound: 1,1-dibenzyl-3-(3-chloro-4-fluorophenyl)thiourea
4492-0043 Screening compound: 1,1-dibenzyl-3-(3-chloro-4-fluorophenyl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 4492-0043
1,1-dibenzyl-3-(3-chloro-4-fluorophenyl)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

4492-0043

Molecular Formula

C21H18ClFN2S (C21 H18 ClFN2 S)

Compound Name

1,1-dibenzyl-3-(3-chloro-4-fluorophenyl)thiourea

IUPAC name

11-dibenzyl-3-(3-chloro-4-fluorophenyl)thiourea

SMILES

Fc(ccc(NC(N(Cc1ccccc1)Cc1ccccc1)=S)c1)c1Cl

InChI

InChI=1S/C21H18ClFN2S/c22-19-13-18(11-12-20(19)23)24-21(26)25(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,24,26)

InChI Key

BRNRSUWDNBJRMQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03017471

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.9

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

5.833

Distribution Coefficient, logD

5.833

Water Solubility, LogSw

-6.24

Polar Surface Area

10.428

Acid Dissociation Constant (pKa)

11.87

Base Dissociation Constant (pKb)

-3.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

4492-0043 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 4492-0043 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4492-0043?
Check Price and Availability of 4492-0043, 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 4492-0043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4492-0043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4492-0043
  • 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 4492-0043 available by request