1,3-Diethyl-2-thiourea - ≥97% , CAS No.105-55-5

CAS: 105-55-5 Cat. No.: D154883 Molecular Weight: 132.23 Beilstein Registry Number: 773905 EC Number: 203-308-5

GRADE & PURITY ≥97%

Synonyms

BRN 0773905 | EC 203-308-5 | N,N'-Diethylthiourea, 98% | Thiourea, N,N'-diethyl- | DETU | 1,3-Diethyl-2-thiourea | Pennzone E | Q26840940 | U 15030 | SCHEMBL11837352 | FT-0629489 | MFCD00004925 | SMR001252205 | Urea, 1,3-diethyl-2-thio- | C19400 | CAS-105

Storage

Room temperature

Shipped In

Normal

Overview

Application

N,N′-Diethylthiourea can be used as a reactant to prepare:

1、3,5-Diethyltetrahydro-4-thioxo-1,3,5-triazine-1(2H)-propanoic acid by condensation reaction with formaldehyde and β-alanine.

2、Methyl 3-ethyl-2-(ethylimino)-3,4-dihydro-4-oxo-2H-1,3-thiazine-6-carboxylate by one-pot reaction with dimethyl acetylenedicarboxylate in the presence of triphenylphosphine catalyst.

3、2-(Ethylimino)-3-ethyl-thiazolidin-4-one by cyclization reaction with 2-chloroacetic acid.

4、3-Ethyl-2-(ethylimino)-4-oxo-5-thiazolidineacetamide by condensation reaction with maleimides via Michael-type reaction.

Specifications

Synonyms

BRN 0773905 | EC 203-308-5 | N, N'-Diethylthiourea, 98% | Thiourea, N, N'-diethyl- | DETU | 1, 3-Diethyl-2-thiourea | Pennzone E | Q26840940 | U 15030 | SCHEMBL11837352 | FT-0629489 | MFCD00004925 | SMR001252205 | Urea, 1, 3-diethyl-2-thio- | C19400 | CAS-105

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504761236
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761236
• Canonical Smiles: CCNC(=S)NCC
• IUPAC Name: 1,3-diethylthiourea
• InChIKey: FLVIGYVXZHLUHP-UHFFFAOYSA-N
• INCHI: 1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)
• Isomeric SMILES: CCNC(=S)NCC
• WGK Germany: 2
• RTECS: YS9800000
• Molecular Weight: 132.23
• Beilstein: 773905
• Reaxy-Rn: 773905
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=773905&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioureas

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioureas
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioureas
• Alternative Parents: Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thiourea - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea with a thiocarbonyl group.
• External Descriptors: thioureas

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

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 79 °C
• Molecular Weight: 132.230 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 132.072 Da
• Monoisotopic Mass: 132.072 Da
• Topological Polar Surface Area: 56.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 64.800
• 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. Yibo Yan, Ruilin Yang, Yanan Wang, Yinan Wu, Xiaofei Gu, Xiaoqiang Qiao.  (2024)  Esterified styrene-maleic acid copolymer modified silica as mixed-mode polymer-brush stationary phases for chromatographic separation.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:39116685] [10.1016/j.chroma.2024.465227]