4872-0361 Screening compound: 2-{3,3-dichloro-2-[(4-methylphenyl)sulfanyl]-1-nitroprop-2-en-1-ylidene}-1,3-diazinane

4872-0361 Screening compound: 2-{3,3-dichloro-2-[(4-methylphenyl)sulfanyl]-1-nitroprop-2-en-1-ylidene}-1,3-diazinane
4872-0361 Screening compound: 2-{3,3-dichloro-2-[(4-methylphenyl)sulfanyl]-1-nitroprop-2-en-1-ylidene}-1,3-diazinane alternative view

Chemical Structure Depiction of ChemDiv screening compound 4872-0361
2-{3,3-dichloro-2-[(4-methylphenyl)sulfanyl]-1-nitroprop-2-en-1-ylidene}-1,3-diazinane

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

4872-0361

Molecular Formula

C14H15Cl2N3O2S (C14 H15 Cl2 N3 O2 S)

Compound Name

2-{3,3-dichloro-2-[(4-methylphenyl)sulfanyl]-1-nitroprop-2-en-1-ylidene}-1,3-diazinane

IUPAC name

2-{33-dichloro-2-[(4-methylphenyl)sulfanyl]-1-nitroprop-2-en-1-ylidene}-13-diazinane

SMILES

Cc(cc1)ccc1SC(C([N+]([O-])=O)=C1NCCCN1)=C(Cl)Cl

InChI

InChI=1S/C14H15Cl2N3O2S/c1-9-3-5-10(6-4-9)22-12(13(15)16)11(19(20)21)14-17-7-2-8-18-14/h3-6,17-18H,2,7-8H2,1H3

InChI Key

UXGPNMTVTDSDKM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03448049

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.26

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.898

Distribution Coefficient, logD

3.898

Water Solubility, LogSw

-4.20

Polar Surface Area

54.996

Acid Dissociation Constant (pKa)

13.17

Base Dissociation Constant (pKb)

-2.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

4872-0361 in Drug Discovery

Included in Screening Libraries

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

Selective Target Activity Profiling Library (14702 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 4872-0361 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4872-0361?
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What is the minimum amount of 4872-0361 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4872-0361
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4872-0361
  • 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 4872-0361 available by request