- Synthesis, crystal structure, and DFT calculations of 1,3-diisobutyl thiourea
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1,3-Diisobutyl thiourea was synthesized and characterized by single crystal X-ray diffraction. It gives a monoclinic (α = γ = 90 and β ≠ 90) structure with the space group P21/c. The unit cell dimensions are a = 11.5131 (4) ?, b = 9.2355 (3) ?, c = 11.3093 (5) ?, α = 90°, β = 99.569° (2), γ = 90°, V = 1185.78 (8) ?3, and Z = 4. The crystal packing is stabilized by intermolecular (N-HS) hydrogen bonding in the molecules. The optimized geometry and Mullikan's charges of the said molecule calculated with the help of DFT using B3LYP-6-311G model support the crystal structure.
- Altaf, Ataf A.,Shahzad, Adnan,Gul, Zarif,Khan, Sher A.,Badshah, Amin,Tahir, Muhammad N.,Zafar, Zafar I.,Khan, Ezzat
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- New 1H-Benzotriazole-Mediated Synthesis of N,N'-Disubstituted Thioureas and Carbodiimides
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1H-Benzotriazole reacts with an aldehyde and thiourea or an N-substituted thiourea to form Mannich-type condensation products which on treatment with sodium borohydride or benzylmagnesium chloride yield N,N'-disubstituted thioureas or carbodiimides, respectively.
- Katritzky, Alan R.,Gordeev, Mikhail F.
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p. 2199 - 2203
(2007/10/02)
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- A CONVENIENT METHOD FOR THE PREPARATION OF N,N'-DISUBSTITUTED THIOUREAS USING 2-CHLOROPYRIDINIUM SALT, SODIUM TRITHIOCARBONATE AND AMINES
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N,N'-Disubstituted thioureas were prepared in high yields by treating 2-chloropyridinium salt with sodium trithiocarbonate and subsequently adding amines.
- Takikawa, Yuji,Inoue, Noriyuki,Sato, Ryu,Takizawa, Saburo
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p. 641 - 642
(2007/10/02)
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