3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 38 0 0 0 0 0 0 0999 V2000
-0.0001 -0.0006 -1.3342 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4097 0.6845 0.1866 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.4098 -0.6840 0.1876 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6582 -0.2501 -0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6584 0.2502 -0.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3311 -2.1517 0.9062 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3304 2.1512 0.9063 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5692 -1.2395 -0.2961 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 1.2390 -0.2968 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9614 -0.3691 0.1631 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 0.3696 0.1627 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 -2.2447 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4047 2.2436 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8933 -1.2819 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8930 1.2814 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7133 0.5897 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7139 -0.5888 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 1.6859 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2519 -1.6846 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5794 -0.7540 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5789 0.7541 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1325 -1.7888 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0826 -3.0720 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9109 -2.6430 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1318 1.7876 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0820 3.0717 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9128 2.6408 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 2.2872 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8137 1.2450 -2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0675 2.3464 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4917 -2.2864 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0690 -2.3447 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 -1.2433 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9133 -0.6700 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3568 -1.6745 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6089 -0.8101 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9120 0.6698 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3567 1.6748 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6081 0.8099 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 14 2 0 0 0 0
7 15 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (1E)-N-[methyl-[methyl-[(E)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
4.2 InChI
InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7+,12-8+
4.3 InChIKey
XDOTVMNBCQVZKG-MKICQXMISA-N
4.4 Canonical SMILES
CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC
4.5 Isomeric SMILES
C/C(=N\OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/SC
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)
