8016-5994 Screening compound: 2-(5-chloro-2-methoxyphenyl)-1,2,4-triazaspiro[4.6]undecane-3-thione

8016-5994 Screening compound: 2-(5-chloro-2-methoxyphenyl)-1,2,4-triazaspiro[4.6]undecane-3-thione
8016-5994 Screening compound: 2-(5-chloro-2-methoxyphenyl)-1,2,4-triazaspiro[4.6]undecane-3-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-5994
2-(5-chloro-2-methoxyphenyl)-1,2,4-triazaspiro[4.6]undecane-3-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

8016-5994

Molecular Formula

C15H20ClN3OS (C15 H20 ClN3 OS)

Compound Name

2-(5-chloro-2-methoxyphenyl)-1,2,4-triazaspiro[4.6]undecane-3-thione

IUPAC name

2-(5-chloro-2-methoxyphenyl)-124-triazaspiro[4.6]undecane-3-thione

SMILES

COc(ccc(Cl)c1)c1N1NC2(CCCCCC2)NC1=S

InChI

InChI=1S/C15H20ClN3OS/c1-20-13-7-6-11(16)10-12(13)19-14(21)17-15(18-19)8-4-2-3-5-9-15/h6-7,10,18H,2-5,8-9H2,1H3,(H,17,21)

InChI Key

VBKBSQQLUDHDLK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05857676

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

325.86

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.996

Distribution Coefficient, logD

3.996

Water Solubility, LogSw

-4.47

Polar Surface Area

35.553

Acid Dissociation Constant (pKa)

15.96

Base Dissociation Constant (pKb)

0.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

53.30

8016-5994 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Chelators targeting matrix metalloproteinases library (8930 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8016-5994 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-5994?
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What is the minimum amount of 8016-5994 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-5994
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-5994
  • 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 8016-5994 available by request