3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
-0.2043 0.1857 0.1034 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2373 -1.7246 -0.9411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4894 0.0357 -0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7973 -0.5052 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 1.3318 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3809 -1.3755 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4661 2.5006 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 -0.6365 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7562 -1.9267 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 3.8527 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4417 -1.0073 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 -0.5463 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5251 0.2088 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4400 -0.8812 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8255 0.6364 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7404 -0.4536 1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4333 0.3052 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4750 0.3179 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6813 -1.1143 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4441 1.3880 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7149 1.4100 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4561 -0.7980 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7021 -2.2112 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3064 2.4350 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 2.4506 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4695 -1.1148 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1362 -2.5452 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7118 -2.5451 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4391 3.9581 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4840 4.6614 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6669 3.9740 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 -1.1790 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2636 -1.9720 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0614 0.4735 -2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9097 -1.4709 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3648 1.2276 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2136 -0.7111 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4458 0.6383 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
S-benzyl N,N-dipropylcarbamothioate
4.2 InChI
InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
4.3 InChIKey
NQLVQOSNDJXLKG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCC)C(=O)SCC1=CC=CC=C1
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)
