C069-0414 Screening compound: N-(4-bromo-2-methylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide

C069-0414 Screening compound: N-(4-bromo-2-methylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide
C069-0414 Screening compound: N-(4-bromo-2-methylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C069-0414
N-(4-bromo-2-methylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide

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

C069-0414

Molecular Formula

C16H22BrN3OS (C16 H22 BrN3 OS)

Compound Name

N-(4-bromo-2-methylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide

IUPAC name

N-(4-bromo-2-methylphenyl)-2-(446-trimethyl-2-sulfanylidene-13-diazinan-1-yl)acetamide

SMILES

CC(CC(C)(C)N1)N(CC(Nc(cc2)c(C)cc2Br)=O)C1=S

InChI

InChI=1S/C16H22BrN3OS/c1-10-7-12(17)5-6-13(10)18-14(21)9-20-11(2)8-16(3,4)19-15(20)22/h5-7,11H,8-9H2,1-4H3,(H,18,21)(H,19,22)/t11-/m0/s1

InChI Key

BQWHKSIPNUHQLL-NSHDSACASA-N

MDL Number (MFCD)

MFCD14716416

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.34

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.574

Distribution Coefficient, logD

3.574

Water Solubility, LogSw

-3.76

Polar Surface Area

36.449

Acid Dissociation Constant (pKa)

10.60

Base Dissociation Constant (pKb)

1.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

C069-0414 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C069-0414 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C069-0414?
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What is the minimum amount of C069-0414 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C069-0414
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C069-0414
  • 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 C069-0414 available by request