8013-0911 Screening compound: 2-[4-(anilinocarbothioyl)piperazino]-3,5-dichloro-1-pyridiniumolate

8013-0911 Screening compound: 2-[4-(anilinocarbothioyl)piperazino]-3,5-dichloro-1-pyridiniumolate
8013-0911 Screening compound: 2-[4-(anilinocarbothioyl)piperazino]-3,5-dichloro-1-pyridiniumolate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0911
2-[4-(anilinocarbothioyl)piperazino]-3,5-dichloro-1-pyridiniumolate

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

8013-0911

Molecular Formula

C16H16Cl2N4OS (C16 H16 Cl2 N4 OS)

Compound Name

2-[4-(anilinocarbothioyl)piperazino]-3,5-dichloro-1-pyridiniumolate

IUPAC name

35-dichloro-2-[4-(phenylcarbamothioyl)piperazin-1-yl]pyridin-1-ium-1-olate

SMILES

[O-][n+]1cc(Cl)cc(Cl)c1N(CC1)CCN1C(Nc1ccccc1)=S

InChI

InChI=1S/C16H16Cl2N4OS/c17-12-10-14(18)15(22(23)11-12)20-6-8-21(9-7-20)16(24)19-13-4-2-1-3-5-13/h1-5,10-11H,6-9H2,(H,19,24)

InChI Key

VDQPGKHFZMFUKS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408878

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.3

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.167

Distribution Coefficient, logD

4.167

Water Solubility, LogSw

-4.33

Polar Surface Area

31.855

Acid Dissociation Constant (pKa)

15.07

Base Dissociation Constant (pKb)

0.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8013-0911 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 8013-0911 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0911?
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What is the minimum amount of 8013-0911 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0911
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0911
  • 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 8013-0911 available by request