4038-0086 Screening compound: 2-{[(4-chlorophenyl)methyl]amino}-4,4-dimethyl-6-oxo-N-phenylcyclohex-1-ene-1-carbothioamide

4038-0086 Screening compound: 2-{[(4-chlorophenyl)methyl]amino}-4,4-dimethyl-6-oxo-N-phenylcyclohex-1-ene-1-carbothioamide
4038-0086 Screening compound: 2-{[(4-chlorophenyl)methyl]amino}-4,4-dimethyl-6-oxo-N-phenylcyclohex-1-ene-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4038-0086
2-{[(4-chlorophenyl)methyl]amino}-4,4-dimethyl-6-oxo-N-phenylcyclohex-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

4038-0086

Molecular Formula

C22H23ClN2OS (C22 H23 ClN2 OS)

Compound Name

2-{[(4-chlorophenyl)methyl]amino}-4,4-dimethyl-6-oxo-N-phenylcyclohex-1-ene-1-carbothioamide

IUPAC name

2-{[(4-chlorophenyl)methyl]amino}-44-dimethyl-6-oxo-N-phenylcyclohex-1-ene-1-carbothioamide

SMILES

CC(C)(C1)CC(NCc(cc2)ccc2Cl)=C(C(Nc2ccccc2)=S)C1=O

InChI

InChI=1S/C22H23ClN2OS/c1-22(2)12-18(24-14-15-8-10-16(23)11-9-15)20(19(26)13-22)21(27)25-17-6-4-3-5-7-17/h3-11,24H,12-14H2,1-2H3,(H,25,27)

InChI Key

ASZHVYVOEVMMKH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02375538

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.96

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.886

Distribution Coefficient, logD

4.874

Water Solubility, LogSw

-4.91

Polar Surface Area

33.204

Acid Dissociation Constant (pKa)

8.92

Base Dissociation Constant (pKb)

3.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

References: we are preparing a list of scientific research reports with 4038-0086 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4038-0086?
Check Price and Availability of 4038-0086, 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 4038-0086 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4038-0086
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4038-0086
  • 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 4038-0086 available by request