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1,3-Dimethyl-5-[(1-methyl-2-pyrrolidinylidene)ethylidene]-2-thioxoimidazolidine-4-one |
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ID: API-45763 CAS:2445-60-5 Supplier:APIchem SMILES:S=C1N(/C(=C\C=C2/N(CCC2)C)C(=O)N1C)C ChemMol.com FORMULA: C12H17N3OS
MASS: 251.3479
EXACT MASS: 251.1092332
INTERATOMIC DISTANCES
S 1 O 2 N 3 N 4 N 5 C 6
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S 1 0.0000
O 2 3.5202 0.0000
N 3 5.5325 3.8256 0.0000
N 4 1.7820 2.5877 3.7517 0.0000
N 5 1.7820 1.7821 4.6600 1.6180 0.0000
C 6 6.3928 5.3305 1.6181 4.6600 5.8815 0.0000
C 7 5.4673 4.8098 1.6181 3.7762 5.1123 1.0000
C 8 6.4274 4.8127 1.0001 4.6478 5.6445 1.0001
C 9 4.8529 3.8234 1.0000 3.0883 4.2635 1.6180
C 10 3.8543 3.1719 1.7819 2.0886 3.3318 2.5876
C 11 5.4963 3.1778 1.0000 3.7728 4.3355 2.5877
C 12 2.5876 1.7820 3.0883 1.0000 1.6180 4.2636
C 13 3.5202 2.1756 2.0885 1.7820 2.5876 3.3317
C 14 2.5876 1.0001 3.7761 1.6180 1.0000 5.1123
C 15 1.0000 2.5876 4.6477 1.0000 0.9999 5.6445
C 16 2.1756 3.5202 3.7728 1.0000 2.5876 4.3355
C 17 2.1756 2.1756 5.5549 2.5877 1.0001 6.8419
H 18 6.5754 5.8055 2.1990 4.8958 6.2192 0.6200
H 19 7.0066 5.8068 2.0015 5.2663 6.4509 0.6200
H 20 4.9803 4.6940 2.0014 3.3517 4.7855 1.6116
H 21 5.8036 5.3952 2.1990 4.1808 5.5962 1.1202
H 22 7.0341 5.3988 1.6117 5.2569 6.2639 1.1203
H 23 6.6497 4.6991 1.1203 4.8700 5.7125 1.6117
H 24 3.5519 3.4874 2.3266 1.8743 3.3267 2.8491
H 25 6.1155 3.7090 1.1766 4.3864 4.9420 2.5417
H 26 5.5648 2.8792 1.6200 3.9162 4.2416 3.1982
H 27 4.8774 2.6849 1.1766 3.1615 3.7334 2.7750
H 28 4.0025 2.0051 1.8743 2.3266 2.8491 3.3268
H 29 1.7132 3.7583 4.3864 1.1766 2.5416 4.9420
H 30 2.5891 4.1143 3.9162 1.6200 3.1981 4.2416
H 31 2.7019 3.3804 3.1615 1.1766 2.7749 3.7334
H 32 2.7018 1.7132 5.3317 2.7749 1.1767 6.7084
H 33 2.5890 2.5890 6.1260 3.1981 1.6200 7.4425
H 34 1.7131 2.7019 5.8356 2.5417 1.1766 7.0277
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.6181 0.0000
C 9 1.0000 1.6181 0.0000
C 10 1.7820 2.5876 0.9999 0.0000
C 11 2.5877 1.7821 1.7820 2.1755 0.0000
C 12 3.5129 4.0554 2.6457 1.7321 2.9190 0.0000
C 13 2.6767 3.0608 1.7320 1.0000 1.9907 1.0000
C 14 4.4362 4.7735 3.5128 2.6767 3.3676 0.9999
C 15 4.7735 5.5793 4.0553 3.0608 4.5370 1.6180
C 16 3.3676 4.5371 2.9190 1.9908 4.0488 1.7820
C 17 6.0975 6.5501 5.2268 4.3155 5.1303 2.5876
H 18 1.1202 1.6117 2.0014 2.8881 3.1854 4.6110
H 19 1.6117 1.1202 2.1990 3.1853 2.8882 4.8339
H 20 0.6199 2.1990 1.1202 1.5351 2.8881 3.2323
H 21 0.6200 2.0015 1.6116 2.2972 3.1854 4.0224
H 22 2.0015 0.6200 2.1990 3.1853 2.2973 4.6754
H 23 2.1990 0.6200 2.0015 2.8881 1.5352 4.1747
H 24 1.9172 3.0317 1.4158 0.6200 2.7929 1.8396
H 25 2.7750 1.5990 2.1362 2.7018 0.6200 3.5390
H 26 3.1982 2.3514 2.3514 2.5890 0.6200 2.9824
H 27 2.5417 2.1362 1.5990 1.7132 0.6200 2.2990
H 28 2.8378 2.8744 1.8396 1.4158 1.5115 1.4158
H 29 3.9658 5.1571 3.5390 2.6054 4.6260 2.1362
H 30 3.2458 4.5781 2.9824 2.1727 4.3284 2.3514
H 31 2.7789 3.9171 2.2990 1.3811 3.4863 1.5990
H 32 6.0311 6.3318 5.1118 4.2619 4.8126 2.5417
H 33 6.7104 7.1242 5.8301 4.9287 5.6557 3.1981
H 34 6.2253 6.8180 5.4108 4.4556 5.4996 2.7749
C 13 C 14 C 15 C 16 C 17 H 18
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C 13 0.0000
C 14 1.7820 0.0000
C 15 2.5876 1.6180 0.0000
C 16 2.1756 2.5876 1.7820 0.0000
C 17 3.5202 1.7821 1.7820 3.5202 0.0000
H 18 3.7317 5.5092 5.8935 4.4516 7.1985 0.0000
H 19 3.8802 5.6519 6.2459 4.9555 7.3996 0.8298
H 20 2.5191 4.2021 4.3510 2.8386 5.7828 1.6169
H 21 3.2403 4.9731 5.1803 3.6506 6.5906 0.8704
H 22 3.6808 5.3878 6.1947 5.1101 7.1661 1.6170
H 23 3.1769 4.7894 5.7544 4.8758 6.5705 2.2129
H 24 1.4158 2.8378 2.8743 1.5115 4.3267 3.0317
H 25 2.6053 3.9658 5.1570 4.6260 5.7162 3.1609
H 26 2.1726 3.2458 4.5780 4.3284 4.9509 3.8005
H 27 1.3810 2.7789 3.9170 3.4863 4.5533 3.3273
H 28 0.6199 1.9172 3.0316 2.7929 3.6991 3.8031
H 29 2.7019 2.7749 1.5990 0.6200 3.3804 5.0362
H 30 2.5891 3.1981 2.3514 0.6200 4.1143 4.2716
H 31 1.7132 2.5416 2.1362 0.6200 3.7583 3.8779
H 32 3.3804 1.5990 2.1362 3.7583 0.6200 7.1080
H 33 4.1142 2.3513 2.3513 4.1142 0.6199 7.8082
H 34 3.7583 2.1362 1.5990 3.3804 0.6201 7.3404
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.2129 0.0000
H 21 1.6170 0.8297 0.0000
H 22 0.8704 2.6163 2.2381 0.0000
H 23 1.6169 2.7509 2.6163 0.8297 0.0000
H 24 3.4670 1.4802 2.3077 3.5993 3.4012 0.0000
H 25 2.7118 3.1777 3.3273 1.9891 1.1634 3.3073
H 26 3.4690 3.4690 3.8005 2.8184 2.0110 3.2070
H 27 3.1777 2.7118 3.1609 2.7143 2.0320 2.3304
H 28 3.8172 2.8107 3.4409 3.4827 2.8731 1.9435
H 29 5.5620 3.4194 4.2183 5.7294 5.4926 2.1303
H 30 4.8571 2.6631 3.4288 5.1161 4.9813 1.5898
H 31 4.3528 2.2784 3.1029 4.4911 4.2600 0.8945
H 32 7.2409 5.7738 6.5585 6.9395 6.2974 4.3617
H 33 7.9940 6.4014 7.2077 7.7375 7.1211 4.9465
H 34 7.6057 5.8577 6.6802 7.4376 6.8888 4.3800
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.8768 0.0000
H 27 1.2400 0.8768 0.0000
H 28 2.1303 1.5898 0.8945 0.0000
H 29 5.2130 4.8726 4.0488 3.3073 0.0000
H 30 4.8726 4.6741 3.8075 3.2070 0.8768 0.0000
H 31 4.0488 3.8075 2.9470 2.3304 1.2400 0.8768
H 32 5.3755 4.5718 4.2657 3.4575 3.7125 4.3718
H 33 6.2286 5.4366 5.0939 4.2589 3.9383 4.6994
H 34 6.1011 5.3749 4.9027 4.0226 3.1369 3.9384
H 31 H 32 H 33 H 34
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H 31 0.0000
H 32 3.9033 0.0000
H 33 4.3717 0.8768 0.0000
H 34 3.7124 1.2400 0.8768 0.0000
ATOMIC CHARGES
S 1 -0.0177569964
O 2 -0.2682074154
N 3 -0.3361592600
N 4 -0.2811290460
N 5 -0.2512317826
C 6 -0.0320992250
C 7 -0.0132450076
C 8 0.0119457222
C 9 0.0063076962
C 10 -0.0428974925
C 11 0.0003871427
C 12 0.0981426035
C 13 -0.0337718760
C 14 0.2661967610
C 15 0.1460235899
C 16 0.0075177876
C 17 0.0102525278
H 18 0.0283865418
H 19 0.0283865418
H 20 0.0325991209
H 21 0.0325991209
H 22 0.0463494651
H 23 0.0463494651
H 24 0.0633325858
H 25 0.0427551882
H 26 0.0427551882
H 27 0.0427551882
H 28 0.0638223970
H 29 0.0432268586
H 30 0.0432268586
H 31 0.0432268586
H 32 0.0433176306
H 33 0.0433176306
H 34 0.0433176306
BOND ANGLES
9 3 8 C2 Npl C3 108.001
3 8 22 Npl C3 HC 168.004
3 8 23 Npl C3 HC 84.004
11 3 8 C3 Npl C3 125.998
3 8 22 Npl C3 HC 168.004
3 8 23 Npl C3 HC 84.004
8 3 9 C3 Npl C2 108.001
3 9 10 Npl C2 C2 125.999
11 3 9 C3 Npl C2 126.001
3 9 10 Npl C2 C2 125.999
8 3 11 C3 Npl C3 125.998
3 11 25 Npl C3 HC 90.000
3 11 26 Npl C3 HC 179.974
3 11 27 Npl C3 HC 90.000
9 3 11 C2 Npl C3 126.001
3 11 25 Npl C3 HC 90.000
3 11 26 Npl C3 HC 179.974
3 11 27 Npl C3 HC 90.000
15 4 12 C2 Nam C2 107.997
4 12 13 Nam C2 C2 126.000
4 12 14 Nam C2 C2 108.001
16 4 12 C3 Nam C2 126.001
4 12 13 Nam C2 C2 126.000
4 12 14 Nam C2 C2 108.001
12 4 15 C2 Nam C2 107.997
16 4 15 C3 Nam C2 126.001
12 4 16 C2 Nam C3 126.001
4 16 29 Nam C3 HC 90.000
4 16 30 Nam C3 HC 179.974
4 16 31 Nam C3 HC 90.000
15 4 16 C2 Nam C3 126.001
4 16 29 Nam C3 HC 90.000
4 16 30 Nam C3 HC 179.974
4 16 31 Nam C3 HC 90.000
15 5 14 C2 Nam C2 108.000
17 5 14 C3 Nam C2 125.998
14 5 15 C2 Nam C2 108.000
17 5 15 C3 Nam C2 126.002
14 5 17 C2 Nam C3 125.998
5 17 32 Nam C3 HC 90.000
5 17 33 Nam C3 HC 179.974
5 17 34 Nam C3 HC 89.993
15 5 17 C2 Nam C3 126.002
5 17 32 Nam C3 HC 90.000
5 17 33 Nam C3 HC 179.974
5 17 34 Nam C3 HC 89.993
8 6 7 C3 C3 C3 108.004
6 7 9 C3 C3 C2 107.998
6 7 20 C3 C3 HC 167.999
6 7 21 C3 C3 HC 84.001
18 6 7 HC C3 C3 84.001
6 7 9 C3 C3 C2 107.998
6 7 20 C3 C3 HC 167.999
6 7 21 C3 C3 HC 84.001
19 6 7 HC C3 C3 168.001
6 7 9 C3 C3 C2 107.998
6 7 20 C3 C3 HC 167.999
6 7 21 C3 C3 HC 84.001
7 6 8 C3 C3 C3 108.004
6 8 22 C3 C3 HC 84.002
6 8 23 C3 C3 HC 168.002
18 6 8 HC C3 C3 167.996
6 8 22 C3 C3 HC 84.002
6 8 23 C3 C3 HC 168.002
19 6 8 HC C3 C3 83.995
6 8 22 C3 C3 HC 84.002
6 8 23 C3 C3 HC 168.002
7 6 18 C3 C3 HC 84.001
8 6 18 C3 C3 HC 167.996
19 6 18 HC C3 HC 84.001
7 6 19 C3 C3 HC 168.001
8 6 19 C3 C3 HC 83.995
18 6 19 HC C3 HC 84.001
20 7 9 HC C3 C2 84.002
7 9 10 C3 C2 C2 125.998
21 7 9 HC C3 C2 168.001
7 9 10 C3 C2 C2 125.998
9 7 20 C2 C3 HC 84.002
21 7 20 HC C3 HC 83.999
9 7 21 C2 C3 HC 168.001
20 7 21 HC C3 HC 83.999
23 8 22 HC C3 HC 84.000
22 8 23 HC C3 HC 84.000
24 10 13 HC C2 C2 119.994
10 13 28 C2 C2 HC 120.000
13 10 24 C2 C2 HC 119.994
26 11 25 HC C3 HC 90.000
27 11 25 HC C3 HC 179.974
25 11 26 HC C3 HC 90.000
27 11 26 HC C3 HC 90.000
25 11 27 HC C3 HC 179.974
26 11 27 HC C3 HC 90.000
14 12 13 C2 C2 C2 125.998
12 13 28 C2 C2 HC 120.003
13 12 14 C2 C2 C2 125.998
30 16 29 HC C3 HC 90.000
31 16 29 HC C3 HC 179.974
29 16 30 HC C3 HC 90.000
31 16 30 HC C3 HC 90.000
29 16 31 HC C3 HC 179.974
30 16 31 HC C3 HC 90.000
33 17 32 HC C3 HC 90.005
34 17 32 HC C3 HC 179.974
32 17 33 HC C3 HC 90.005
34 17 33 HC C3 HC 90.002
32 17 34 HC C3 HC 179.974
33 17 34 HC C3 HC 90.002
TORSION ANGLES
9 3 8 6 0.026
9 3 8 22 179.974
9 3 8 23 179.974
11 3 8 6 179.974
11 3 8 22 0.026
11 3 8 23 0.026
8 3 9 7 0.026
8 3 9 10 179.974
11 3 9 7 179.974
11 3 9 10 0.026
8 3 11 25 0.026
8 3 11 26 180.000
8 3 11 27 179.974
9 3 11 25 179.974
9 3 11 26 180.000
9 3 11 27 0.026
15 4 12 13 179.974
15 4 12 14 0.026
16 4 12 13 0.026
16 4 12 14 179.974
12 4 15 1 179.974
12 4 15 5 0.026
16 4 15 1 0.026
16 4 15 5 179.974
12 4 16 29 179.974
12 4 16 30 180.000
12 4 16 31 0.026
15 4 16 29 0.026
15 4 16 30 180.000
15 4 16 31 179.974
15 5 14 2 179.974
15 5 14 12 0.026
17 5 14 2 0.026
17 5 14 12 179.974
14 5 15 1 179.974
14 5 15 4 0.026
17 5 15 1 0.026
17 5 15 4 179.974
14 5 17 32 0.026
14 5 17 33 179.974
14 5 17 34 179.974
15 5 17 32 179.974
15 5 17 33 0.026
15 5 17 34 0.026
8 6 7 9 0.026
8 6 7 20 179.974
8 6 7 21 179.974
18 6 7 9 179.974
18 6 7 20 0.026
18 6 7 21 0.026
19 6 7 9 179.974
19 6 7 20 0.026
19 6 7 21 0.026
7 6 8 3 0.026
7 6 8 22 179.974
7 6 8 23 179.974
18 6 8 3 179.974
18 6 8 22 0.026
18 6 8 23 0.026
19 6 8 3 179.974
19 6 8 22 0.026
19 6 8 23 0.026
6 7 9 3 0.026
6 7 9 10 179.974
20 7 9 3 179.974
20 7 9 10 0.026
21 7 9 3 179.974
21 7 9 10 0.026
3 9 10 13 0.026
3 9 10 24 179.974
7 9 10 13 179.974
7 9 10 24 0.026
9 10 13 12 179.974
9 10 13 28 0.026
24 10 13 12 0.026
24 10 13 28 179.974
4 12 13 10 0.026
4 12 13 28 179.974
14 12 13 10 179.974
14 12 13 28 0.026
4 12 14 2 179.974
4 12 14 5 0.026
13 12 14 2 0.026
13 12 14 5 179.974
CHIRAL ATOMS
N 3 is chiral: counterclockwise
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