CAS No.534-13-4,N,N'-DIMETHYLTHIOUREA Suppliers

Author: Liang

May. 06, 2024

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CAS No.534-13-4, N,N'-DIMETHYLTHIOUREA Suppliers

N,N'-Dimethylthiourea, identified by the CAS number 534-13-4, is a crucial chemical within multiple categories such as API Intermediates, Organic Building Blocks, Sulfur Compounds, Thioureas, and more. Also recognized as N,N'-Dimethylthiourea in both its IUPAC and systematic nomenclature, this compound has a molecular formula of C3H8N2S with a molecular weight of 104.17.

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When it comes to physical properties, N,N'-Dimethylthiourea is well-documented. Some notable characteristics include:

  • ACD/LogP: -0.346
  • Number of Rule of 5 Violations: 0
  • ACD/LogD (pH 5.5 & pH 7.4): -0.35
  • Polar Surface Area: 56.15 Ų
  • Index of Refraction: 1.516
  • Molar Volume: 100.676 cm³
  • Density: 1.035 g/cm³
  • Flash Point: 27.319 °C
  • Boiling Point: 121.561 °C at 760 mmHg
  • Vapour Pressure: 14.50 mmHg at 25 °C
  • More properties such as Enthalpy of Vaporization and Surface Tension.

The preparation process for N,N'-Dimethylthiourea involves the reaction of Isothiocyanatomethane with Methylamine at 0 °C, yielding 100% product. This addition solid-gas reaction is essential in synthesizing the compound.

Applications of N,N'-Dimethylthiourea span across various fields:

  • Intermediate in the synthesis of arginine derivatives.
  • Used in producing other chemicals, like reacting with Methyl-phenyl-malonyl chloride to produce 1,3,5-Trimethyl-5-phenyl-2-thio-barbituric acid with a 70% yield when heated for 2 hours in the presence of triethylamine.

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While handling this chemical, exercise extreme caution as it poses health risks at low exposure levels. It is toxic if ingested and can cause skin sensitization. Always wear appropriate protective gear and seek immediate medical attention if unwell.

Molecular structure details include:

  • SMILES: S=C(NC)NC
  • InChI: InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
  • InChIKey: VLCDUOXHFNUCKK-UHFFFAOYSA-N

Toxicity data highlights:

  • Mouse, LDLo, intraperitoneal: 500mg/kg, sourced from Free Radical Biology and Medicine, Vol. 20, Pg. 421, 1996.
  • Mouse, LDLo, oral: 500mg/kg, sourced from Teratology, The International Journal of Abnormal Development, Vol. 23, Pg. 335, 1981.

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