0502-0048 Screening compound: 3,4-dimethoxy-N-(2,2,2-trichloro-1-{[(2,4,6-trichlorophenyl)carbamothioyl]amino}ethyl)benzamide

0502-0048 Screening compound: 3,4-dimethoxy-N-(2,2,2-trichloro-1-{[(2,4,6-trichlorophenyl)carbamothioyl]amino}ethyl)benzamide
0502-0048 Screening compound: 3,4-dimethoxy-N-(2,2,2-trichloro-1-{[(2,4,6-trichlorophenyl)carbamothioyl]amino}ethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0502-0048
3,4-dimethoxy-N-(2,2,2-trichloro-1-{[(2,4,6-trichlorophenyl)carbamothioyl]amino}ethyl)benzamide

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

0502-0048

Molecular Formula

C18H15Cl6N3O3S (C18 H15 Cl6 N3 O3 S)

Compound Name

3,4-dimethoxy-N-(2,2,2-trichloro-1-{[(2,4,6-trichlorophenyl)carbamothioyl]amino}ethyl)benzamide

IUPAC name

34-dimethoxy-N-(222-trichloro-1-{[(246-trichlorophenyl)carbamothioyl]amino}ethyl)benzamide

SMILES

COc(ccc(C(NC(C(Cl)(Cl)Cl)NC(Nc(c(Cl)cc(Cl)c1)c1Cl)=S)=O)c1)c1OC

InChI

InChI=1S/C18H15Cl6N3O3S/c1-29-12-4-3-8(5-13(12)30-2)15(28)26-16(18(22,23)24)27-17(31)25-14-10(20)6-9(19)7-11(14)21/h3-7,16H,1-2H3,(H,26,28)(H2,25,27,31)/t16-/m0/s1

InChI Key

QFBDBNCROZWZMO-INIZCTEOSA-N

MDL Number (MFCD)

MFCD00268456

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

566.12

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.164

Distribution Coefficient, logD

4.952

Water Solubility, LogSw

-5.82

Polar Surface Area

57.225

Acid Dissociation Constant (pKa)

7.60

Base Dissociation Constant (pKb)

-5.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

References: we are preparing a list of scientific research reports with 0502-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0502-0048?
Check Price and Availability of 0502-0048, 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 0502-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0502-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0502-0048
  • 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 0502-0048 available by request