4988-0454 Screening compound: 7-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione

4988-0454 Screening compound: 7-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione
4988-0454 Screening compound: 7-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4988-0454
7-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-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

4988-0454

Molecular Formula

C13H25N3S (C13 H25 N3 S)

Compound Name

7-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione

IUPAC name

7-methyl-2-(3-methylbutyl)-124-triazaspiro[4.5]decane-3-thione

SMILES

CC(C)CCN1NC2(CC(C)CCC2)NC1=S

InChI

InChI=1S/C13H25N3S/c1-10(2)6-8-16-12(17)14-13(15-16)7-4-5-11(3)9-13/h10-11,15H,4-9H2,1-3H3,(H,14,17)

InChI Key

QTYAIGBMAJGPIF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02374214

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

3.849

Distribution Coefficient, logD

3.849

Water Solubility, LogSw

-3.85

Polar Surface Area

29.562

Acid Dissociation Constant (pKa)

16.88

Base Dissociation Constant (pKb)

-1.89

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

92.30

4988-0454 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 4988-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4988-0454?
Check Price and Availability of 4988-0454, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4988-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4988-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4988-0454
  • 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 4988-0454 available by request