8018-3230 Screening compound: 3-(benzylamino)-1-(methylsulfanyl)-1-thioxo-1,5,6,7-tetrahydro-1lambda~5~-pyrrolo[1,2-c][1,3,2]diazaphosphinin-4-yl cyanide

8018-3230 Screening compound: 3-(benzylamino)-1-(methylsulfanyl)-1-thioxo-1,5,6,7-tetrahydro-1lambda~5~-pyrrolo[1,2-c][1,3,2]diazaphosphinin-4-yl cyanide
8018-3230 Screening compound: 3-(benzylamino)-1-(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 8018-3230
3-(benzylamino)-1-(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

8018-3230

Molecular Formula

C15H17N4PS2 (C15 H17 N4 PS2)

Compound Name

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

IUPAC name

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

SMILES

CSP(N(CCC1)C1=C1C#N)(N=C1NCc1ccccc1)=S

InChI

InChI=1S/C15H17N4PS2/c1-22-20(21)18-15(17-11-12-6-3-2-4-7-12)13(10-16)14-8-5-9-19(14)20/h2-4,6-7H,5,8-9,11H2,1H3,(H,17,18,21)/t20-/m0/s1

InChI Key

BTXKKXLGGWVRIW-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD07657950

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

348.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.541

Distribution Coefficient, logD

2.532

Water Solubility, LogSw

-2.49

Polar Surface Area

39.771

Acid Dissociation Constant (pKa)

9.07

Base Dissociation Constant (pKb)

3.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with 8018-3230 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-3230
ChemDiv sends parcels with Express services (UPS, WC).
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  • 2–4 weeks for large selections
Delivery formats for 8018-3230
  • 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 8018-3230 available by request