6399-0009 Screening compound: 1-allyl-3-(3-methylphenyl)-2-thioxohexahydro-5lambda~6~-thieno[3,4-d]imidazole-5,5(1H)-dione

6399-0009 Screening compound: 1-allyl-3-(3-methylphenyl)-2-thioxohexahydro-5lambda~6~-thieno[3,4-d]imidazole-5,5(1H)-dione
6399-0009 Screening compound: 1-allyl-3-(3-methylphenyl)-2-thioxohexahydro-5lambda~6~-thieno[3,4-d]imidazole-5,5(1H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 6399-0009
1-allyl-3-(3-methylphenyl)-2-thioxohexahydro-5lambda~6~-thieno[3,4-d]imidazole-5,5(1H)-dione

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

6399-0009

Molecular Formula

C15H18N2O2S2 (C15 H18 N2 O2 S2)

Compound Name

1-allyl-3-(3-methylphenyl)-2-thioxohexahydro-5lambda~6~-thieno[3,4-d]imidazole-5,5(1H)-dione

IUPAC name

1-(3-methylphenyl)-3-(prop-2-en-1-yl)-2-sulfanylidene-hexahydro-1H-5lambda6-thieno[34-d]imidazole-55-dione

SMILES

Cc1cccc(N(C(CS(C2)(=O)=O)C2N2CC=C)C2=S)c1

InChI

InChI=1S/C15H18N2O2S2/c1-3-7-16-13-9-21(18,19)10-14(13)17(15(16)20)12-6-4-5-11(2)8-12/h3-6,8,13-14H,1,7,9-10H2,2H3

InChI Key

IPVQXIBRDKMCSV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04148143

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.800

Distribution Coefficient, logD

1.800

Water Solubility, LogSw

-2.36

Polar Surface Area

33.516

Acid Dissociation Constant (pKa)

19.62

Base Dissociation Constant (pKb)

-8.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

6399-0009 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 6399-0009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6399-0009?
Check Price and Availability of 6399-0009, 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 6399-0009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6399-0009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6399-0009
  • 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 6399-0009 available by request