C111-0079 Screening compound: 1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

C111-0079 Screening compound: 1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
C111-0079 Screening compound: 1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0079
1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-N-(2-methoxyethyl)-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

C111-0079

Molecular Formula

C22H27FN2O4S (C22 H27 FN2 O4 S)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C22H27FN2O4S/c1-26-11-9-24-22(30)25-10-8-15-12-20(27-2)21(28-3)13-18(15)19(25)14-29-17-6-4-16(23)5-7-17/h4-7,12-13,19H,8-11,14H2,1-3H3,(H,24,30)/t19-/m0/s1

InChI Key

ZDFPXHBVRDFAJX-IBGZPJMESA-N

MDL Number (MFCD)

MFCD04414366

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.332

Distribution Coefficient, logD

3.332

Water Solubility, LogSw

-3.55

Polar Surface Area

42.601

Acid Dissociation Constant (pKa)

17.22

Base Dissociation Constant (pKb)

-0.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

References: we are preparing a list of scientific research reports with C111-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0079?
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What is the minimum amount of C111-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0079
  • 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 C111-0079 available by request