C111-0075 Screening compound: 1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

C111-0075 Screening compound: 1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
C111-0075 Screening compound: 1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0075
1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-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

C111-0075

Molecular Formula

C20H23FN2O3S (C20 H23 FN2 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CNC(N(CC1)C(COc(cc2)ccc2F)c(cc2OC)c1cc2OC)=S

InChI

InChI=1S/C20H23FN2O3S/c1-22-20(27)23-9-8-13-10-18(24-2)19(25-3)11-16(13)17(23)12-26-15-6-4-14(21)5-7-15/h4-7,10-11,17H,8-9,12H2,1-3H3,(H,22,27)/t17-/m0/s1

InChI Key

MJPYXARRUDYXOP-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD04414362

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.143

Distribution Coefficient, logD

3.143

Water Solubility, LogSw

-3.36

Polar Surface Area

34.568

Acid Dissociation Constant (pKa)

17.91

Base Dissociation Constant (pKb)

-0.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

C111-0075 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with C111-0075 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0075?
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What is the minimum amount of C111-0075 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0075
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0075
  • 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 C111-0075 available by request