3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-0.9449 1.6192 0.2017 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2095 -2.1559 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8322 -1.0564 -0.1733 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2489 0.1607 -0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9672 -0.0282 0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4906 -2.3586 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6452 1.2446 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6783 0.0554 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6018 -1.0916 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 1.3055 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 -2.3845 -1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2597 -2.6827 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2818 2.1678 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1495 0.9755 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1842 1.8381 1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6726 0.2822 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3222 -0.5670 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3852 1.2469 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6995 -0.4500 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7624 1.3638 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4196 0.5153 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7433 -3.1454 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0869 2.2341 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2328 1.0968 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6837 -3.4211 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 -1.8437 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8955 -1.9859 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6346 -2.5245 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5523 -3.7394 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1835 -2.1157 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8462 3.1367 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 2.4856 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 1.6992 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4139 0.2829 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4820 0.5137 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7214 1.8988 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5866 1.1743 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0751 2.0084 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7633 2.8505 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 -1.2882 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 1.8972 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2095 -1.1005 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3257 2.1079 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4918 0.6070 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one
4.2 InChI
InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
4.3 InChIKey
PRLVTUNWOQKEAI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2
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)
