3660-0464 Screening compound: [(4-{[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}phenyl)sulfanyl]formonitrile

3660-0464 Screening compound: [(4-{[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}phenyl)sulfanyl]formonitrile
3660-0464 Screening compound: [(4-{[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}phenyl)sulfanyl]formonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3660-0464
[(4-{[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}phenyl)sulfanyl]formonitrile

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

3660-0464

Molecular Formula

C15H12N6O3S (C15 H12 N6 O3 S)

Compound Name

[(4-{[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}phenyl)sulfanyl]formonitrile

IUPAC name

[(4-{[7-(dimethylamino)-4-nitro-213-benzoxadiazol-5-yl]amino}phenyl)sulfanyl]formonitrile

SMILES

CN(C)c(c1nonc11)cc(Nc(cc2)ccc2SC#N)c1[N+]([O-])=O

InChI

InChI=1S/C15H12N6O3S/c1-20(2)12-7-11(15(21(22)23)14-13(12)18-24-19-14)17-9-3-5-10(6-4-9)25-8-16/h3-7,17H,1-2H3

InChI Key

DHIAXPBOPAKPHZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02182453

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.797

Distribution Coefficient, logD

4.797

Water Solubility, LogSw

-4.69

Polar Surface Area

98.393

Acid Dissociation Constant (pKa)

13.99

Base Dissociation Constant (pKb)

-4.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

3660-0464 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3660-0464 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3660-0464?
Check Price and Availability of 3660-0464, 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 3660-0464 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3660-0464
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3660-0464
  • 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 3660-0464 available by request