K788-6031 Screening compound: 3-[(3-chlorophenyl)methyl]-N-[3-(methylsulfanyl)phenyl]-1,3-diazinane-1-carbothioamide

K788-6031 Screening compound: 3-[(3-chlorophenyl)methyl]-N-[3-(methylsulfanyl)phenyl]-1,3-diazinane-1-carbothioamide
K788-6031 Screening compound: 3-[(3-chlorophenyl)methyl]-N-[3-(methylsulfanyl)phenyl]-1,3-diazinane-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-6031
3-[(3-chlorophenyl)methyl]-N-[3-(methylsulfanyl)phenyl]-1,3-diazinane-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

K788-6031

Molecular Formula

C19H22ClN3S2 (C19 H22 ClN3 S2)

Compound Name

3-[(3-chlorophenyl)methyl]-N-[3-(methylsulfanyl)phenyl]-1,3-diazinane-1-carbothioamide

IUPAC name

3-[(3-chlorophenyl)methyl]-N-[3-(methylsulfanyl)phenyl]-13-diazinane-1-carbothioamide

SMILES

CSc1cccc(NC(N2CN(Cc3cccc(Cl)c3)CCC2)=S)c1

InChI

InChI=1S/C19H22ClN3S2/c1-25-18-8-3-7-17(12-18)21-19(24)23-10-4-9-22(14-23)13-15-5-2-6-16(20)11-15/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3,(H,21,24)

InChI Key

FTODNNJQFPXFFV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15106166

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.99

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.095

Distribution Coefficient, logD

5.039

Water Solubility, LogSw

-5.31

Polar Surface Area

15.417

Acid Dissociation Constant (pKa)

14.43

Base Dissociation Constant (pKb)

6.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

K788-6031 in Drug Discovery

Included in Screening Libraries

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

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K788-6031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-6031?
Check Price and Availability of K788-6031, 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 K788-6031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-6031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-6031
  • 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 K788-6031 available by request