0687-1363 Screening compound: 3-chloro-N-(2,2,2-trichloro-1-{[(4-acetamidophenyl)carbamothioyl]amino}ethyl)benzamide

0687-1363 Screening compound: 3-chloro-N-(2,2,2-trichloro-1-{[(4-acetamidophenyl)carbamothioyl]amino}ethyl)benzamide
0687-1363 Screening compound: 3-chloro-N-(2,2,2-trichloro-1-{[(4-acetamidophenyl)carbamothioyl]amino}ethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0687-1363
3-chloro-N-(2,2,2-trichloro-1-{[(4-acetamidophenyl)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

0687-1363

Molecular Formula

C18H16Cl4N4O2S (C18 H16 Cl4 N4 O2 S)

Compound Name

3-chloro-N-(2,2,2-trichloro-1-{[(4-acetamidophenyl)carbamothioyl]amino}ethyl)benzamide

IUPAC name

3-chloro-N-(222-trichloro-1-{[(4-acetamidophenyl)carbamothioyl]amino}ethyl)benzamide

SMILES

CC(Nc(cc1)ccc1NC(NC(C(Cl)(Cl)Cl)NC(c1cccc(Cl)c1)=O)=S)=O

InChI

InChI=1S/C18H16Cl4N4O2S/c1-10(27)23-13-5-7-14(8-6-13)24-17(29)26-16(18(20,21)22)25-15(28)11-3-2-4-12(19)9-11/h2-9,16H,1H3,(H,23,27)(H,25,28)(H2,24,26,29)/t16-/m0/s1

InChI Key

RIPXFWKZGNCAOB-INIZCTEOSA-N

MDL Number (MFCD)

MFCD00340080

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.23

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.024

Distribution Coefficient, logD

2.405

Water Solubility, LogSw

-4.38

Polar Surface Area

66.622

Acid Dissociation Constant (pKa)

5.79

Base Dissociation Constant (pKb)

1.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.70

0687-1363 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0687-1363 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0687-1363?
Check Price and Availability of 0687-1363, 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 0687-1363 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0687-1363
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0687-1363
  • 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 0687-1363 available by request