1994-0206 Screening compound: 5-[(4-chloro-3-nitrophenyl)(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

1994-0206 Screening compound: 5-[(4-chloro-3-nitrophenyl)(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
1994-0206 Screening compound: 5-[(4-chloro-3-nitrophenyl)(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 1994-0206
5-[(4-chloro-3-nitrophenyl)(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-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

1994-0206

Molecular Formula

C15H10ClN5O6S2 (C15 H10 ClN5 O6 S2)

Compound Name

5-[(4-chloro-3-nitrophenyl)(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

5-[(4-chloro-3-nitrophenyl)(46-dioxo-2-sulfanylidene-13-diazinan-5-yl)methyl]-2-sulfanylidene-13-diazinane-46-dione

SMILES

[O-][N+](c(cc(C(C(C(NC(N1)=S)=O)C1=O)C(C(NC(N1)=S)=O)C1=O)cc1)c1Cl)=O

InChI

InChI=1S/C15H10ClN5O6S2/c16-5-2-1-4(3-6(5)21(26)27)7(8-10(22)17-14(28)18-11(8)23)9-12(24)19-15(29)20-13(9)25/h1-3,7-9H,(H2,17,18,22,23,28)(H2,19,20,24,25,29)

InChI Key

NSNAVCIEDPAOFT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01532621

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.86

Hydrogen Bond Acceptors Count

16.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

0.127

Distribution Coefficient, logD

-7.205

Water Solubility, LogSw

-2.90

Polar Surface Area

132.094

Acid Dissociation Constant (pKa)

0.07

Base Dissociation Constant (pKb)

-10.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

1994-0206 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 1994-0206 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1994-0206 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1994-0206
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1994-0206
  • 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 1994-0206 available by request