0319-0054 Screening compound: benzyl N-(2,2,2-trichloro-1-{[(2,4-dichlorophenyl)carbamothioyl]amino}ethyl)carbamate

0319-0054 Screening compound: benzyl N-(2,2,2-trichloro-1-{[(2,4-dichlorophenyl)carbamothioyl]amino}ethyl)carbamate
0319-0054 Screening compound: benzyl N-(2,2,2-trichloro-1-{[(2,4-dichlorophenyl)carbamothioyl]amino}ethyl)carbamate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0319-0054
benzyl N-(2,2,2-trichloro-1-{[(2,4-dichlorophenyl)carbamothioyl]amino}ethyl)carbamate

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

0319-0054

Molecular Formula

C17H14Cl5N3O2S (C17 H14 Cl5 N3 O2 S)

Compound Name

benzyl N-(2,2,2-trichloro-1-{[(2,4-dichlorophenyl)carbamothioyl]amino}ethyl)carbamate

IUPAC name

benzyl N-(222-trichloro-1-{[(24-dichlorophenyl)carbamothioyl]amino}ethyl)carbamate

SMILES

O=C(NC(C(Cl)(Cl)Cl)NC(Nc(ccc(Cl)c1)c1Cl)=S)OCc1ccccc1

InChI

InChI=1S/C17H14Cl5N3O2S/c18-11-6-7-13(12(19)8-11)23-15(28)24-14(17(20,21)22)25-16(26)27-9-10-4-2-1-3-5-10/h1-8,14H,9H2,(H,25,26)(H2,23,24,28)/t14-/m0/s1

InChI Key

FHZZAIRIVDIBAH-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD00225437

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.65

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.241

Distribution Coefficient, logD

6.034

Water Solubility, LogSw

-6.23

Polar Surface Area

51.119

Acid Dissociation Constant (pKa)

7.61

Base Dissociation Constant (pKb)

-3.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.60

0319-0054 in Drug Discovery

Included in Screening Libraries

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 0319-0054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0319-0054?
Check Price and Availability of 0319-0054, 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 0319-0054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0319-0054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0319-0054
  • 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 0319-0054 available by request