3690-2248 Screening compound: 2-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)-1-(morpholin-4-yl)ethane-1-thione

3690-2248 Screening compound: 2-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)-1-(morpholin-4-yl)ethane-1-thione
3690-2248 Screening compound: 2-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)-1-(morpholin-4-yl)ethane-1-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3690-2248
2-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)-1-(morpholin-4-yl)ethane-1-thione

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

3690-2248

Molecular Formula

C21H31NOS (C21 H31 NOS)

Compound Name

2-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)-1-(morpholin-4-yl)ethane-1-thione

IUPAC name

2-(6-tert-butyl-11-dimethyl-23-dihydro-1H-inden-4-yl)-1-(morpholin-4-yl)ethane-1-thione

SMILES

CC(C)(C)c1cc(CC(N2CCOCC2)=S)c(CCC2(C)C)c2c1

InChI

InChI=1S/C21H31NOS/c1-20(2,3)16-12-15(13-19(24)22-8-10-23-11-9-22)17-6-7-21(4,5)18(17)14-16/h12,14H,6-11,13H2,1-5H3

InChI Key

KJAAXRDIMJUPAJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02127701

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.55

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

5.922

Distribution Coefficient, logD

5.922

Water Solubility, LogSw

-5.57

Polar Surface Area

10.346

Acid Dissociation Constant (pKa)

14.65

Base Dissociation Constant (pKb)

-1.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

66.70

3690-2248 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3690-2248 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3690-2248?
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What is the minimum amount of 3690-2248 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3690-2248
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3690-2248
  • 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 3690-2248 available by request