3046-8228 Screening compound: 4-{2-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]ethyl}-N-phenylpiperazine-1-carbothioamide

3046-8228 Screening compound: 4-{2-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]ethyl}-N-phenylpiperazine-1-carbothioamide
3046-8228 Screening compound: 4-{2-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]ethyl}-N-phenylpiperazine-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3046-8228
4-{2-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]ethyl}-N-phenylpiperazine-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

3046-8228

Molecular Formula

C21H30N4OS (C21 H30 N4 OS)

Compound Name

4-{2-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]ethyl}-N-phenylpiperazine-1-carbothioamide

IUPAC name

4-{2-[(55-dimethyl-3-oxocyclohex-1-en-1-yl)amino]ethyl}-N-phenylpiperazine-1-carbothioamide

SMILES

CC(C)(C1)CC(NCCN(CC2)CCN2C(Nc2ccccc2)=S)=CC1=O

InChI

InChI=1S/C21H30N4OS/c1-21(2)15-18(14-19(26)16-21)22-8-9-24-10-12-25(13-11-24)20(27)23-17-6-4-3-5-7-17/h3-7,14,22H,8-13,15-16H2,1-2H3,(H,23,27)

InChI Key

WDHZHGAYFKXLSW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01856310

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.630

Distribution Coefficient, logD

2.314

Water Solubility, LogSw

-3.04

Polar Surface Area

39.118

Acid Dissociation Constant (pKa)

10.70

Base Dissociation Constant (pKb)

7.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.40

3046-8228 in Drug Discovery

Included in Screening Libraries

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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 3046-8228 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3046-8228?
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What is the minimum amount of 3046-8228 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3046-8228
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3046-8228
  • 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 3046-8228 available by request