6163-4423 Screening compound: 2-(3-methylbutyl)-1,2,4-triazaspiro[4.6]undecane-3-thione

6163-4423 Screening compound: 2-(3-methylbutyl)-1,2,4-triazaspiro[4.6]undecane-3-thione
6163-4423 Screening compound: 2-(3-methylbutyl)-1,2,4-triazaspiro[4.6]undecane-3-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 6163-4423
2-(3-methylbutyl)-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

6163-4423

Molecular Formula

C13H25N3S (C13 H25 N3 S)

Compound Name

2-(3-methylbutyl)-1,2,4-triazaspiro[4.6]undecane-3-thione

IUPAC name

2-(3-methylbutyl)-124-triazaspiro[4.6]undecane-3-thione

SMILES

CC(C)CCN1NC2(CCCCCC2)NC1=S

InChI

InChI=1S/C13H25N3S/c1-11(2)7-10-16-12(17)14-13(15-16)8-5-3-4-6-9-13/h11,15H,3-10H2,1-2H3,(H,14,17)

InChI Key

SZIVJBAAXZFPAN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09538151

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

255.43

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.773

Distribution Coefficient, logD

3.773

Water Solubility, LogSw

-3.83

Polar Surface Area

29.893

Acid Dissociation Constant (pKa)

16.88

Base Dissociation Constant (pKb)

-1.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

92.31

6163-4423 in Drug Discovery

Included in Screening Libraries

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

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 6163-4423 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6163-4423?
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What is the minimum amount of 6163-4423 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6163-4423
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6163-4423
  • 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 6163-4423 available by request