1,3-Diethyl-1,3-diphenylurea - ≥99% , CAS No.85-98-3

CAS: 85-98-3 Cat. No.: D136745 Molecular Weight: 268.35 EC Number: 201-645-2

GRADE & PURITY ≥99%

Synonyms

Centralite | Ethyl centralite | N,N'-Diethylcarbanilide

Storage

Room temperature

Shipped In

Normal

Overview

1,3-Diethyl-1,3-diphenylurea is a symmetrical derivative of urea.1 1,3-Diethyl-1,3-diphenylurea is a commonly employed as stabilizer in double-base propellants. Molecule of 1,3-diethyl-1,3-diphenylurea exhibits non-crystallographic C2 symmetry. Photochemically induced fluorescence (PIF) studies of 1,3-diethyl-1,3-diphenylurea as stabilizer has been reported . 1,3-Diethyl-l,3-diphenylurea (Ethylcentralite or EC) has been reported as propellant stabilizer degradation derivative. Effect of ethyl centralite on a cyclotrimethylenetrinitramine (RDX)-based polymer-bonded explosive (PBX) has been reported.
A symmetrical derivative of urea, and a common stabilizer in double-base propellants

Specifications

Synonyms

Centralite | Ethyl centralite | N, N'-Diethylcarbanilide

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180169
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180169
• Canonical Smiles: CCN(C1=CC=CC=C1)C(=O)N(CC)C2=CC=CC=C2
• IUPAC Name: 1,3-diethyl-1,3-diphenylurea
• InChIKey: PZIMIYVOZBTARW-UHFFFAOYSA-N
• INCHI: 1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
• Isomeric SMILES: CCN(C1=CC=CC=C1)C(=O)N(CC)C2=CC=CC=C2
• WGK Germany: 2
• RTECS: FE0350000
• Molecular Weight: 268.35
• Reaxy-Rn: 2751977
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2751977&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Ureas Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Urea - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLA Tclin Alpha-galactosidase A (5444 Activities)

Discover Target: GLA

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 302 °F
• Flash Point(°C): 150 °C
• Boil Point(°C): 326 °C
• Melt Point(°C): 73-75 °C
• Molecular Weight: 268.350 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 268.158 Da
• Monoisotopic Mass: 268.158 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 265.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Liang Li, Bo Jin, Yang Zhao, Rufang Peng.  (2025)  Effect of Flavonoids on the Thermal Stability of Nitrocellulose.  PROPELLANTS EXPLOSIVES PYROTECHNICS,      [PMID:] [10.1002/prep.70038]