3966-4564 Screening compound: 4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)-N-ethylpiperazine-1-carbothioamide

3966-4564 Screening compound: 4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)-N-ethylpiperazine-1-carbothioamide
3966-4564 Screening compound: 4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)-N-ethylpiperazine-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3966-4564
4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)-N-ethylpiperazine-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

3966-4564

Molecular Formula

C22H30N4O2S (C22 H30 N4 O2 S)

Compound Name

4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)-N-ethylpiperazine-1-carbothioamide

IUPAC name

4-(2-{[(26-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)-N-ethylpiperazine-1-carbothioamide

SMILES

CCNC(N1CCN(CCNC=C(C(CC(C2)c3ccccc3)=O)C2=O)CC1)=S

InChI

InChI=1S/C22H30N4O2S/c1-2-24-22(29)26-12-10-25(11-13-26)9-8-23-16-19-20(27)14-18(15-21(19)28)17-6-4-3-5-7-17/h3-7,16,18,23H,2,8-15H2,1H3,(H,24,29)

InChI Key

LDKFSYCYKPSZQT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02216415

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.668

Distribution Coefficient, logD

0.832

Water Solubility, LogSw

-2.24

Polar Surface Area

55.265

Acid Dissociation Constant (pKa)

10.35

Base Dissociation Constant (pKb)

8.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

3966-4564 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 3966-4564 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3966-4564?
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What is the minimum amount of 3966-4564 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3966-4564
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3966-4564
  • 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 3966-4564 available by request