3228-0037 Screening compound: 1,3-bis(methylsulfanyl)-1-thioxo-1,5,6,7-tetrahydro-1lambda~5~-pyrrolo[1,2-c][1,3,2]diazaphosphinin-4-yl cyanide

3228-0037 Screening compound: 1,3-bis(methylsulfanyl)-1-thioxo-1,5,6,7-tetrahydro-1lambda~5~-pyrrolo[1,2-c][1,3,2]diazaphosphinin-4-yl cyanide
3228-0037 Screening compound: 1,3-bis(methylsulfanyl)-1-thioxo-1,5,6,7-tetrahydro-1lambda~5~-pyrrolo[1,2-c][1,3,2]diazaphosphinin-4-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3228-0037
1,3-bis(methylsulfanyl)-1-thioxo-1,5,6,7-tetrahydro-1lambda~5~-pyrrolo[1,2-c][1,3,2]diazaphosphinin-4-yl cyanide

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

3228-0037

Molecular Formula

C9H12N3PS3 (C9 H12 N3 PS3)

Compound Name

1,3-bis(methylsulfanyl)-1-thioxo-1,5,6,7-tetrahydro-1lambda~5~-pyrrolo[1,2-c][1,3,2]diazaphosphinin-4-yl cyanide

IUPAC name

13-bis(methylsulfanyl)-1-sulfanylidene-1H5H6H7H-1lambda5-pyrrolo[12-c][132]diazaphosphinine-4-carbonitrile

SMILES

CSC(C(C#N)=C1N2CCC1)=NP2(SC)=S

InChI

InChI=1S/C9H12N3PS3/c1-15-9-7(6-10)8-4-3-5-12(8)13(14,11-9)16-2/h3-5H2,1-2H3/t13-/m0/s1

InChI Key

JRFHTVQMDCFEFL-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD01563932

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

289.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.115

Distribution Coefficient, logD

2.115

Water Solubility, LogSw

-1.89

Polar Surface Area

28.384

Acid Dissociation Constant (pKa)

25.49

Base Dissociation Constant (pKb)

0.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.60

3228-0037 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 3228-0037 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3228-0037 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3228-0037
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3228-0037
  • 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 3228-0037 available by request