3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 0 0 0 0 0 0999 V2000
3.3285 0.0325 -0.0108 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0231 -2.3614 0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9077 1.1527 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 -1.1808 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4719 1.1688 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1790 0.0204 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 -1.2835 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0615 2.5511 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6748 -0.1024 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6581 0.0026 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3935 2.0452 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1241 2.5674 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9341 3.0293 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5580 3.1702 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0439 -0.4725 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9841 -0.8053 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1829 0.8395 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4810 -2.0461 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 7 2 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5,6-dimethyl-2-sulfanylidene-1H-pyrimidin-4-one
4.2 InChI
InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)
4.3 InChIKey
MEAKRQUSGACTFV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(NC(=S)NC1=O)C
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)