C467-0012 Screening compound: 1-[2-(dimethylamino)-2-(pyridin-3-yl)ethyl]-3-(4-nitrophenyl)thiourea

C467-0012 Screening compound: 1-[2-(dimethylamino)-2-(pyridin-3-yl)ethyl]-3-(4-nitrophenyl)thiourea
C467-0012 Screening compound: 1-[2-(dimethylamino)-2-(pyridin-3-yl)ethyl]-3-(4-nitrophenyl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound C467-0012
1-[2-(dimethylamino)-2-(pyridin-3-yl)ethyl]-3-(4-nitrophenyl)thiourea

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

C467-0012

Molecular Formula

C16H19N5O2S (C16 H19 N5 O2 S)

Compound Name

1-[2-(dimethylamino)-2-(pyridin-3-yl)ethyl]-3-(4-nitrophenyl)thiourea

IUPAC name

1-[2-(dimethylamino)-2-(pyridin-3-yl)ethyl]-3-(4-nitrophenyl)thiourea

SMILES

CN(C)C(CNC(Nc(cc1)ccc1[N+]([O-])=O)=S)c1cnccc1

InChI

InChI=1S/C16H19N5O2S/c1-20(2)15(12-4-3-9-17-10-12)11-18-16(24)19-13-5-7-14(8-6-13)21(22)23/h3-10,15H,11H2,1-2H3,(H2,18,19,24)/t15-/m0/s1

InChI Key

XTBCPXFNDIHXHE-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD04467252

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.842

Distribution Coefficient, logD

0.539

Water Solubility, LogSw

-1.71

Polar Surface Area

65.624

Acid Dissociation Constant (pKa)

11.46

Base Dissociation Constant (pKb)

8.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

C467-0012 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with C467-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C467-0012?
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What is the minimum amount of C467-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C467-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C467-0012
  • 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 C467-0012 available by request