1,3-Dimethylthiourea - ≥97%(T) , CAS No.534-13-4

CAS: 534-13-4 Cat. No.: D154881 Molecular Weight: 104.17 Beilstein Registry Number: 605454 EC Number: 208-588-2

GRADE & PURITY ≥97%(T)

Synonyms

EINECS 208-588-2 | InChI=1/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6 | 4-04-00-00217 (Beilstein Handbook Reference) | EN300-16053 | 1,3-Dimethyl-2-thiourea | 1,3-Dimethylthiourea | 1,3-dimethyl-thiourea | DTXSID2042191 | DTXCID0022191 | SY049141 | SCHEMBL4585

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

EINECS 208-588-2 | InChI=1/C3H8N2S/c1-4-3(6)5-2/h1-2H3, (H2, 4, 5, 6 | 4-04-00-00217 (Beilstein Handbook Reference) | EN300-16053 | 1, 3-Dimethyl-2-thiourea | 1, 3-Dimethylthiourea | 1, 3-dimethyl-thiourea | DTXSID2042191 | DTXCID0022191 | SY049141 | SCHEMBL4585

Specifications & Purity

≥97%(T)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(T)

Names and Identifiers

• Canonical Smiles: CNC(=S)NC
• IUPAC Name: 1,3-dimethylthiourea
• InChIKey: VLCDUOXHFNUCKK-UHFFFAOYSA-N
• INCHI: 1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
• Isomeric SMILES: CNC(=S)NC
• WGK Germany: 3
• RTECS: YT1520000
• Molecular Weight: 104.17
• Beilstein: 605454
• Reaxy-Rn: 605454
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605454&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: 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 61-63 °C
• Molecular Weight: 104.180 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 104.041 Da
• Monoisotopic Mass: 104.041 Da
• Topological Polar Surface Area: 56.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 46.800
• 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. Xingyuan Tian, Song Zhang, Zhitao Shen, Bin Zhang, Yaqi Hong, Rong Liu, Ying Liu, Ruirui Cao, Jian Song, Huilin Li, Fumin Li, Chong Chen.  (2023)  Functional 1,3-DTu Additive in Perovskite Layer for Stable Triple-Cation Perovskite Solar Cells with Efficiency Exceeding 23%.  Solar RRL,  8  (1): (2300810).  [PMID:] [10.1002/solr.202300810]

2. Shuai Zhang, Linxiang Yang, Gaoyu Liu, Shengli Zhang, Qingsong Shan, Haibo Zeng.  (2023)  Eco-Friendly Zn–Ag–In–Ga–S Quantum Dots: Amorphous Indium Sulfide Passivated Silver/Sulfur Vacancies Achieving Efficient Red Light-Emitting Diodes.  ACS Applied Materials & Interfaces,      [PMID:37847863] [10.1021/acsami.3c10642]

3. Kai Wang, Keyang Zhao, Sheng Cao, Zilong Li, Weiyou Yang, Jinju Zheng, Hui Fu.  (2024)  Chemical stoichiometry and gradient shell engineering for highly-efficient narrow near-band-edge emission in CuInS2 quantum dots.  Nano Materials Science,      [PMID:] [10.1016/j.nanoms.2024.06.008]

4. Ouyang Lin, Lijin Wang, Xiulin Xie, Shuaibing Wang, Yibo Feng, Jiawen Xiao, Yu Zhang, Aiwei Tang.  (2024)  Seed-mediated growth synthesis and tunable narrow-band luminescence of quaternary Ag–In–Ga–S alloyed nanocrystals.  Nanoscale,  16  (9): (4591-4599).  [PMID:38356393] [10.1039/D3NR06037C]

5. Bin Zhang, Xingyuan Tian, Yingying Li, Jian Song, Song Zhang, Zhitao Shen, Rong Liu, Ying Liu, Fumin Li.  (2025)  Kinetically controlled growth and defect suppression via 1,3-dimethylthiourea for efficient and stable perovskite solar cells.  Materials Today Communications,      [PMID:] [10.1016/j.mtcomm.2025.113744]