1,1'-Thiocarbonyldiimidazole(6160-65-2) IR2
Product Name1,1'-Thiocarbonyldiimidazole
CAS6160-65-2
Molecular FormulaC7H6N4S
Molecular Weight178.21
InChIInChI=1S/C7H6N4S/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H
InChIKey RAFNCPHFRHZCPS-UHFFFAOYSA-N
SmilesC(N1C=NC=C1)(N1C=NC=C1)=S
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MassMS-NW-6726 1,1'-(thiocarbonyl)diimidazole C7H6N4S (Mass of molecular ion: 178)
Source Temperature: 150 °C Sample Temperature: 120 °C Direct, 75 eV
13.0 1.0 14.0 2.3 26.0 1.1 27.0 2.2 28.0 14.9 34.0 1.6 38.0 4.1 39.0 6.0 40.0 25.4 41.0 55.9 42.0 2.5 67.0 9.2 68.0 100.0 69.0 4.3
parameter in CDCl3
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1H NMR 300 MHz C7 H6 N4 S 0.045 g : 0.5 ml CDCl3 1,1'-(thiocarbonyl)diimidazole 
Parameter ppm Hz
D(A) 8.139 D(B) 7.547 D(C) 7.193 J(A,B) 1.30 J(A,C) 0.88 J(B,C) 1.72
Hz ppm Int.2442.76 8.143 724 2441.67 8.139 1000 2440.65 8.135 734 2265.61 7.552 650 2264.05 7.547 947 2262.62 7.542 662 2159.18 7.197 716 2158.31 7.194 793 2157.48 7.192 780 2156.62 7.189 694
in CDCl3
KBr disc
nujol mull
