4466-0256 Screening compound: 2-(benzylamino)-6-oxo-N,4-diphenylcyclohex-1-ene-1-carbothioamide

4466-0256 Screening compound: 2-(benzylamino)-6-oxo-N,4-diphenylcyclohex-1-ene-1-carbothioamide
4466-0256 Screening compound: 2-(benzylamino)-6-oxo-N,4-diphenylcyclohex-1-ene-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4466-0256
2-(benzylamino)-6-oxo-N,4-diphenylcyclohex-1-ene-1-carbothioamide

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

4466-0256

Molecular Formula

C26H24N2OS (C26 H24 N2 OS)

Compound Name

2-(benzylamino)-6-oxo-N,4-diphenylcyclohex-1-ene-1-carbothioamide

IUPAC name

2-(benzylamino)-6-oxo-N4-diphenylcyclohex-1-ene-1-carbothioamide

SMILES

O=C(CC(C1)c2ccccc2)C(C(Nc2ccccc2)=S)=C1NCc1ccccc1

InChI

InChI=1S/C26H24N2OS/c29-24-17-21(20-12-6-2-7-13-20)16-23(27-18-19-10-4-1-5-11-19)25(24)26(30)28-22-14-8-3-9-15-22/h1-15,21,27H,16-18H2,(H,28,30)/t21-/m0/s1

InChI Key

ORNDZCOMLQRTPS-NRFANRHFSA-N

MDL Number (MFCD)

MFCD02766912

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.56

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.612

Distribution Coefficient, logD

5.600

Water Solubility, LogSw

-5.80

Polar Surface Area

32.932

Acid Dissociation Constant (pKa)

8.94

Base Dissociation Constant (pKb)

3.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.40

4466-0256 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4466-0256 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4466-0256?
Check Price and Availability of 4466-0256, 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 4466-0256 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4466-0256
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4466-0256
  • 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 4466-0256 available by request