C111-0012 Screening compound: 6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

C111-0012 Screening compound: 6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
C111-0012 Screening compound: 6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C111-0012
6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-(4-methylphenyl)-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

C111-0012

Molecular Formula

C27H30N2O4S (C27 H30 N2 O4 S)

Compound Name

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

IUPAC name

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

SMILES

Cc(cc1)ccc1NC(N(CC1)C(COc(cc2)ccc2OC)c(cc2OC)c1cc2OC)=S

InChI

InChI=1S/C27H30N2O4S/c1-18-5-7-20(8-6-18)28-27(34)29-14-13-19-15-25(31-3)26(32-4)16-23(19)24(29)17-33-22-11-9-21(30-2)10-12-22/h5-12,15-16,24H,13-14,17H2,1-4H3,(H,28,34)/t24-/m0/s1

InChI Key

VYJKBPBZFHEKMS-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD04414299

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.61

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

5.401

Distribution Coefficient, logD

5.401

Water Solubility, LogSw

-5.44

Polar Surface Area

40.367

Acid Dissociation Constant (pKa)

15.17

Base Dissociation Constant (pKb)

2.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

C111-0012 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 C111-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C111-0012?
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What is the minimum amount of C111-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C111-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C111-0012
  • 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 C111-0012 available by request