C111-0043 Screening compound: N-cyclohexyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

C111-0043 Screening compound: N-cyclohexyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
C111-0043 Screening compound: N-cyclohexyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0043
N-cyclohexyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)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

C111-0043

Molecular Formula

C26H34N2O4S (C26 H34 N2 O4 S)

Compound Name

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

IUPAC name

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

SMILES

COc(cccc1)c1OCC(c(cc1OC)c(CC2)cc1OC)N2C(NC1CCCCC1)=S

InChI

InChI=1S/C26H34N2O4S/c1-29-22-11-7-8-12-23(22)32-17-21-20-16-25(31-3)24(30-2)15-18(20)13-14-28(21)26(33)27-19-9-5-4-6-10-19/h7-8,11-12,15-16,19,21H,4-6,9-10,13-14,17H2,1-3H3,(H,27,33)/t21-/m0/s1

InChI Key

SFJDESPLHUJKCV-NRFANRHFSA-N

MDL Number (MFCD)

MFCD04414330

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.63

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.032

Distribution Coefficient, logD

5.032

Water Solubility, LogSw

-4.53

Polar Surface Area

41.588

Acid Dissociation Constant (pKa)

18.25

Base Dissociation Constant (pKb)

6.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

C111-0043 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C111-0043 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0043?
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What is the minimum amount of C111-0043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0043
  • 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 C111-0043 available by request