3681-1132 Screening compound: 5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

3681-1132 Screening compound: 5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
3681-1132 Screening compound: 5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-1132
5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

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

3681-1132

Molecular Formula

C13H11IN2O4S (C13 H11 IN2 O4 S)

Compound Name

5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

5-[(3-iodo-45-dimethoxyphenyl)methylidene]-2-sulfanylidene-13-diazinane-46-dione

SMILES

COc1cc(C=C(C(NC(N2)=S)=O)C2=O)cc(I)c1OC

InChI

InChI=1S/C13H11IN2O4S/c1-19-9-5-6(4-8(14)10(9)20-2)3-7-11(17)15-13(21)16-12(7)18/h3-5H,1-2H3,(H2,15,16,17,18,21)

InChI Key

OIRRYGITYPHTDL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01053251

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.21

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.759

Distribution Coefficient, logD

2.334

Water Solubility, LogSw

-3.30

Polar Surface Area

64.973

Acid Dissociation Constant (pKa)

7.18

Base Dissociation Constant (pKb)

-9.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

References: we are preparing a list of scientific research reports with 3681-1132 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-1132?
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What is the minimum amount of 3681-1132 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-1132
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-1132
  • 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 3681-1132 available by request