6252-0783 Screening compound: N-(4-ethoxyphenyl)-N'-(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)thiourea

6252-0783 Screening compound: N-(4-ethoxyphenyl)-N'-(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)thiourea
6252-0783 Screening compound: N-(4-ethoxyphenyl)-N'-(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 6252-0783
N-(4-ethoxyphenyl)-N'-(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)thiourea

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

6252-0783

Molecular Formula

C16H23N5OS (C16 H23 N5 OS)

Compound Name

N-(4-ethoxyphenyl)-N'-(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)thiourea

IUPAC name

1-(4-ethoxyphenyl)-3-{135-triazatricyclo[3.3.1.1^{37}]decan-7-yl}thiourea

SMILES

CCOc(cc1)ccc1NC(NC(C1)(C2)CN3CN2CN1C3)=S

InChI

InChI=1S/C16H23N5OS/c1-2-22-14-5-3-13(4-6-14)17-15(23)18-16-7-19-10-20(8-16)12-21(9-16)11-19/h3-6H,2,7-12H2,1H3,(H2,17,18,23)

InChI Key

PRQZSANAKXHFOY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04240204

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.143

Distribution Coefficient, logD

1.927

Water Solubility, LogSw

-2.61

Polar Surface Area

38.960

Acid Dissociation Constant (pKa)

15.24

Base Dissociation Constant (pKb)

7.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.30

6252-0783 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6252-0783 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6252-0783?
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What is the minimum amount of 6252-0783 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6252-0783
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6252-0783
  • 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 6252-0783 available by request