3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
0.5255 -0.4601 0.3230 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1296 0.8832 -1.1852 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1850 -0.6175 0.2455 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5307 -0.3273 -0.1926 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9230 1.1449 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7029 -0.7273 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3736 1.4711 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6607 1.5312 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0691 -1.6337 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0585 0.0307 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 -3.0255 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6197 0.6044 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0682 0.3876 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8019 -0.5621 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6543 1.1392 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1454 -0.7633 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9979 0.9379 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7434 -0.0133 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2243 -0.9598 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 1.8051 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1875 -0.0424 -2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3104 -1.7337 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7605 -0.7381 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0716 0.8215 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6165 2.5094 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5499 1.3490 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5991 1.4639 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9686 2.5656 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2209 0.8854 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2304 -1.4192 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9578 -1.5909 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8052 -3.2947 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0507 -3.1016 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8146 -3.7659 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 1.6540 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4619 0.4165 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3464 -1.1527 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0831 1.8823 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7258 -1.5043 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4635 1.5215 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7894 -0.1702 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate
4.2 InChI
InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3
4.3 InChIKey
BXEHUCNTIZGSOJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(C(C)C(C)C)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)
