C111-0001 Screening compound: 6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

C111-0001 Screening compound: 6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
C111-0001 Screening compound: 6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0001
6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

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

C111-0001

Molecular Formula

C21H26N2O4S (C21 H26 N2 O4 S)

Compound Name

6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

IUPAC name

67-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-methyl-1234-tetrahydroisoquinoline-2-carbothioamide

SMILES

CNC(N(CC1)C(COc(cc2)ccc2OC)c(cc2OC)c1cc2OC)=S

InChI

InChI=1S/C21H26N2O4S/c1-22-21(28)23-10-9-14-11-19(25-3)20(26-4)12-17(14)18(23)13-27-16-7-5-15(24-2)6-8-16/h5-8,11-12,18H,9-10,13H2,1-4H3,(H,22,28)/t18-/m0/s1

InChI Key

BJFHAJVFRVWDQJ-SFHVURJKSA-N

MDL Number (MFCD)

MFCD04414288

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.096

Distribution Coefficient, logD

3.096

Water Solubility, LogSw

-3.37

Polar Surface Area

42.111

Acid Dissociation Constant (pKa)

17.91

Base Dissociation Constant (pKb)

-0.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

C111-0001 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with C111-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0001?
Check Price and Availability of C111-0001, 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 C111-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0001
  • 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 C111-0001 available by request