0987-0159 Screening compound: 5-{[4-(dimethylamino)-3-nitrophenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

0987-0159 Screening compound: 5-{[4-(dimethylamino)-3-nitrophenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione
0987-0159 Screening compound: 5-{[4-(dimethylamino)-3-nitrophenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 0987-0159
5-{[4-(dimethylamino)-3-nitrophenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-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

0987-0159

Molecular Formula

C13H12N4O4S (C13 H12 N4 O4 S)

Compound Name

5-{[4-(dimethylamino)-3-nitrophenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

5-{[4-(dimethylamino)-3-nitrophenyl]methylidene}-2-sulfanylidene-13-diazinane-46-dione

SMILES

CN(C)c(ccc(C=C(C(NC(N1)=S)=O)C1=O)c1)c1[N+]([O-])=O

InChI

InChI=1S/C13H12N4O4S/c1-16(2)9-4-3-7(6-10(9)17(20)21)5-8-11(18)14-13(22)15-12(8)19/h3-6H,1-2H3,(H2,14,15,18,19,22)

InChI Key

RPXAGJLSHZTZAL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00726208

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

320.33

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.952

Distribution Coefficient, logD

1.527

Water Solubility, LogSw

-2.80

Polar Surface Area

85.210

Acid Dissociation Constant (pKa)

7.18

Base Dissociation Constant (pKb)

-1.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

0987-0159 in Drug Discovery

Included in Screening Libraries

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

Human Kinases Annotated Library (2415 compounds)

Human Receptors Annotated Library (5376 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 0987-0159 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0987-0159?
Check Price and Availability of 0987-0159, 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 0987-0159 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0987-0159
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0987-0159
  • 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 0987-0159 available by request