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Terbutryn |
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ID: API-42762 CAS:886-50-0 Supplier:APIchem SMILES:S(c1nc(NC(C)(C)C)nc(NCC)n1)C ChemMol.com FORMULA: C10H19N5S
MASS: 241.3564
EXACT MASS: 241.1361166
INTERATOMIC DISTANCES
S 1 N 2 N 3 N 4 N 5 N 6
------------------------------------------------------------------
S 1 0.0000
N 2 3.4641 0.0000
N 3 3.0000 1.7321 0.0000
N 4 1.7320 1.7321 1.7320 0.0000
N 5 3.4641 3.4642 1.7321 3.0000 0.0000
N 6 1.7320 3.0000 1.7320 1.7320 1.7321 0.0000
C 7 3.6056 1.0000 2.6458 2.0000 4.3590 3.6055
C 8 4.0000 2.0000 3.6055 2.6458 5.2915 4.3589
C 9 4.5747 1.4142 3.1196 2.9093 4.8440 4.3813
C 10 2.6593 1.4142 2.5036 1.2394 4.0665 2.9671
C 11 2.6457 1.0001 1.0000 1.0000 2.6458 2.0000
C 12 2.6457 2.6458 1.0000 2.0000 1.0001 1.0000
C 13 3.6056 4.3590 2.6458 3.6055 1.0000 2.0000
C 14 1.0000 2.6458 2.0000 1.0000 2.6458 1.0000
C 15 4.5826 5.1962 3.4641 4.5826 1.7320 3.0000
C 16 1.0000 4.3589 3.6055 2.6457 3.6056 2.0000
H 17 3.4769 2.0938 3.5086 2.2884 5.1222 4.0203
H 18 4.3433 2.6199 4.2100 3.1408 5.8809 4.8707
H 19 4.5475 2.0939 3.8024 3.0874 5.5256 4.7545
H 20 4.7489 1.9037 3.6354 3.1762 5.3674 4.7624
H 21 5.1816 1.9038 3.5257 3.4981 5.2189 4.9033
H 22 4.4802 1.0697 2.6488 2.7583 4.3461 4.0596
H 23 2.4932 1.0698 1.8847 0.8248 3.4584 2.4674
H 24 2.0978 1.9038 2.6113 1.0063 4.0017 2.6845
H 25 2.9489 1.9037 3.1229 1.7777 4.6777 3.5054
H 26 4.0131 0.6200 1.8397 2.2901 3.5192 3.3533
H 27 4.0131 3.5192 1.8397 3.3533 0.6200 2.2901
H 28 3.6167 4.8282 3.1512 3.8981 1.5967 2.1944
H 29 2.9898 4.0507 2.4059 3.1101 1.0812 1.4332
H 30 4.7390 4.9156 3.1995 4.5067 1.5200 3.0634
H 31 5.1927 5.7415 4.0130 5.1927 2.2900 3.6200
H 32 4.5067 5.5323 3.8121 4.7390 2.1114 3.0634
H 33 1.1766 4.1517 3.1879 2.5121 3.0148 1.4956
H 34 1.6200 4.9341 4.0601 3.2380 3.8242 2.3716
H 35 1.1766 4.6403 4.0750 2.9083 4.2047 2.5558
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.0000 1.4142 0.0000
C 10 1.0000 1.4142 2.0000 0.0000
C 11 1.7321 2.6458 2.3942 1.5060 0.0000
C 12 3.4641 4.3589 4.0576 3.0880 1.7320 0.0000
C 13 5.1962 6.0828 5.7617 4.7754 3.4641 1.7321
C 14 3.0000 3.6055 3.8982 2.1918 1.7320 1.7320
C 15 6.0828 7.0000 6.5724 5.7275 4.3589 2.6458
C 16 4.5826 5.0000 5.5372 3.6524 3.4641 3.0000
H 17 1.1766 0.6200 1.9037 1.0697 2.5121 4.1517
H 18 1.6199 0.6200 1.9037 1.9037 3.2380 4.9339
H 19 1.1766 0.6200 1.0698 1.9037 2.9083 4.6402
H 20 1.1766 1.0697 0.6200 2.0938 2.8243 4.5352
H 21 1.6200 1.9038 0.6201 2.6200 2.9036 4.4985
H 22 1.1766 1.9038 0.6201 2.0938 2.0631 3.6233
H 23 1.1766 1.9038 2.0939 0.6201 0.8901 2.4900
H 24 1.6200 1.9038 2.6200 0.6201 1.6789 3.0021
H 25 1.1766 1.0698 2.0939 0.6200 2.1242 3.6932
H 26 1.4158 2.3715 1.3894 2.0194 1.4158 2.8292
H 27 4.4727 5.4429 4.8369 4.3145 2.8292 1.4158
H 28 5.6148 6.4607 6.2405 5.1097 3.8917 2.1829
H 29 4.8210 5.6637 5.4647 4.3154 3.1021 1.4155
H 30 5.8449 6.7943 6.2545 5.5863 4.1517 2.5121
H 31 6.6486 7.5792 7.0993 6.3252 4.9339 3.2380
H 32 6.3723 7.2530 6.9313 5.9304 4.6402 2.9083
H 33 4.5067 5.0383 5.4176 3.6429 3.1995 2.4825
H 34 5.1928 5.6200 6.1399 4.2698 4.0130 3.3533
H 35 4.7390 5.0383 5.7217 3.7654 3.8121 3.5505
C 13 C 14 C 15 C 16 H 17 H 18
------------------------------------------------------------------
C 13 0.0000
C 14 3.0000 0.0000
C 15 1.0000 4.0000 0.0000
C 16 3.4641 1.7320 4.3589 0.0000
H 17 5.8449 3.1879 6.7943 4.4738 0.0000
H 18 6.6486 4.0601 7.5792 5.3370 0.8768 0.0000
H 19 6.3723 4.0750 7.2530 5.5456 1.2399 0.8768
H 20 6.2578 4.1762 7.0993 5.7362 1.6639 1.4142
H 21 6.1679 4.4769 6.9313 6.1363 2.4531 2.2910
H 22 5.2915 3.7041 6.0630 5.4022 2.2910 2.4531
H 23 4.1962 1.8243 5.1350 3.4444 1.6640 2.4531
H 24 4.6051 1.7907 5.5863 3.0975 1.4142 2.2910
H 25 5.3636 2.6548 6.3252 3.9477 0.5374 1.4142
H 26 4.4727 3.1408 5.2331 4.8708 2.5835 2.9787
H 27 1.4158 3.1408 1.8396 4.2101 5.3411 6.0492
H 28 0.6199 3.1671 1.0812 3.3039 6.1763 7.0056
H 29 0.6200 2.4267 1.5968 2.8556 5.3830 6.2095
H 30 1.1766 4.0477 0.6200 4.6403 6.6403 7.3896
H 31 1.6199 4.6200 0.6200 4.9340 7.3896 8.1643
H 32 1.1766 4.0478 0.6200 4.1517 7.0000 7.8134
H 33 2.8442 1.5200 3.7437 0.6200 4.5589 5.4345
H 34 3.5191 2.2901 4.3318 0.6201 5.0926 5.9543
H 35 4.0841 2.1114 4.9753 0.6200 4.4738 5.3106
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.5374 0.0000
H 21 1.4143 0.8769 0.0000
H 22 1.6640 1.2400 0.8769 0.0000
H 23 2.2910 2.3532 2.6924 2.0000 0.0000
H 24 2.4531 2.6923 3.2401 2.6924 0.8769 0.0000
H 25 1.6639 2.0000 2.6924 2.3532 1.2400 0.8768
H 26 2.3115 1.9847 1.6997 0.8309 1.6847 2.5236
H 27 5.6117 5.3967 5.1480 4.2936 3.6952 4.3310
H 28 6.7900 6.7112 6.6743 5.7977 4.5584 4.8739
H 29 5.9955 5.9249 5.9137 5.0387 3.7615 4.0942
H 30 7.0000 6.8061 6.5724 5.7169 4.9770 5.5117
H 31 7.8134 7.6402 7.4328 6.5723 5.7274 6.1977
H 32 7.5486 7.4328 7.3251 6.4503 5.3604 5.7275
H 33 5.5456 5.6798 5.9967 5.2162 3.3360 3.1480
H 34 6.1647 6.3504 6.7349 5.9865 4.0460 3.7175
H 35 5.6144 5.8580 6.3338 5.6505 3.6562 3.1699
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 2.4672 0.0000
H 27 4.9339 3.4642 0.0000
H 28 5.6751 4.9904 2.0354 0.0000
H 29 4.8851 4.2428 1.6620 0.7971 0.0000
H 30 6.1976 4.8869 1.4244 1.5200 1.7880 0.0000
H 31 6.9268 5.7415 2.2900 1.6309 2.2128 0.8768
H 32 6.5095 5.6264 2.3470 0.8924 1.6344 1.2399
H 33 4.0225 4.6147 3.6260 2.6958 2.2362 4.0203
H 34 4.5672 5.4271 4.4422 3.2523 2.9449 4.6864
H 35 3.9694 5.1887 4.8031 3.9157 3.4752 5.2602
H 31 H 32 H 33 H 34 H 35
-------------------------------------------------------
H 31 0.0000
H 32 0.8768 0.0000
H 33 4.3236 3.5548 0.0000
H 34 4.8707 4.0417 0.8768 0.0000
H 35 5.5465 4.7546 1.2399 0.8769 0.0000
ATOMIC CHARGES
S 1 -0.0892521450
N 2 -0.3085776153
N 3 -0.1810787031
N 4 -0.1886868732
N 5 -0.3135871391
N 6 -0.1886983731
C 7 0.0263715308
C 8 -0.0442254708
C 9 -0.0442254708
C 10 -0.0442254708
C 11 0.2208378466
C 12 0.2204376772
C 13 0.0089668262
C 14 0.1940321495
C 15 -0.0495244204
C 16 -0.0106202845
H 17 0.0250049105
H 18 0.0250049105
H 19 0.0250049105
H 20 0.0250049105
H 21 0.0250049105
H 22 0.0250049105
H 23 0.0250049105
H 24 0.0250049105
H 25 0.0250049105
H 26 0.1494209524
H 27 0.1488915375
H 28 0.0459233367
H 29 0.0459233367
H 30 0.0244709417
H 31 0.0244709417
H 32 0.0244709417
H 33 0.0344799177
H 34 0.0344799177
H 35 0.0344799177
BOND ANGLES
16 1 14 C3 S3 Car 120.001
14 1 16 Car S3 C3 120.001
1 16 33 S3 C3 HC 90.001
1 16 34 S3 C3 HC 179.974
1 16 35 S3 C3 HC 89.999
11 2 7 Car Npl C3 120.001
2 7 8 Npl C3 C3 179.974
2 7 9 Npl C3 C3 90.000
2 7 10 Npl C3 C3 90.000
26 2 7 HC Npl C3 120.001
2 7 8 Npl C3 C3 179.974
2 7 9 Npl C3 C3 90.000
2 7 10 Npl C3 C3 90.000
7 2 11 C3 Npl Car 120.001
26 2 11 HC Npl Car 119.998
7 2 26 C3 Npl HC 120.001
11 2 26 Car Npl HC 119.998
12 3 11 Car Nar Car 119.999
11 3 12 Car Nar Car 119.999
14 4 11 Car Nar Car 120.001
11 4 14 Car Nar Car 120.001
13 5 12 C3 Npl Car 120.001
27 5 12 HC Npl Car 119.998
12 5 13 Car Npl C3 120.001
5 13 15 Npl C3 C3 119.999
5 13 28 Npl C3 HC 160.002
5 13 29 Npl C3 HC 79.993
27 5 13 HC Npl C3 120.001
5 13 15 Npl C3 C3 119.999
5 13 28 Npl C3 HC 160.002
5 13 29 Npl C3 HC 79.993
12 5 27 Car Npl HC 119.998
13 5 27 C3 Npl HC 120.001
14 6 12 Car Nar Car 120.001
12 6 14 Car Nar Car 120.001
9 7 8 C3 C3 C3 90.000
7 8 17 C3 C3 HC 89.999
7 8 18 C3 C3 HC 179.974
7 8 19 C3 C3 HC 90.001
10 7 8 C3 C3 C3 90.000
7 8 17 C3 C3 HC 89.999
7 8 18 C3 C3 HC 179.974
7 8 19 C3 C3 HC 90.001
8 7 9 C3 C3 C3 90.000
7 9 20 C3 C3 HC 89.999
7 9 21 C3 C3 HC 179.974
7 9 22 C3 C3 HC 89.996
10 7 9 C3 C3 C3 179.974
7 9 20 C3 C3 HC 89.999
7 9 21 C3 C3 HC 179.974
7 9 22 C3 C3 HC 89.996
8 7 10 C3 C3 C3 90.000
7 10 23 C3 C3 HC 90.004
7 10 24 C3 C3 HC 179.974
7 10 25 C3 C3 HC 90.001
9 7 10 C3 C3 C3 179.974
7 10 23 C3 C3 HC 90.004
7 10 24 C3 C3 HC 179.974
7 10 25 C3 C3 HC 90.001
18 8 17 HC C3 HC 90.000
19 8 17 HC C3 HC 179.974
17 8 18 HC C3 HC 90.000
19 8 18 HC C3 HC 90.000
17 8 19 HC C3 HC 179.974
18 8 19 HC C3 HC 90.000
21 9 20 HC C3 HC 90.005
22 9 20 HC C3 HC 179.974
20 9 21 HC C3 HC 90.005
22 9 21 HC C3 HC 90.000
20 9 22 HC C3 HC 179.974
21 9 22 HC C3 HC 90.000
24 10 23 HC C3 HC 90.000
25 10 23 HC C3 HC 179.974
23 10 24 HC C3 HC 90.000
25 10 24 HC C3 HC 89.995
23 10 25 HC C3 HC 179.974
24 10 25 HC C3 HC 89.995
28 13 15 HC C3 C3 80.000
13 15 30 C3 C3 HC 89.999
13 15 31 C3 C3 HC 179.974
13 15 32 C3 C3 HC 90.001
29 13 15 HC C3 C3 160.009
13 15 30 C3 C3 HC 89.999
13 15 31 C3 C3 HC 179.974
13 15 32 C3 C3 HC 90.001
15 13 28 C3 C3 HC 80.000
29 13 28 HC C3 HC 80.009
15 13 29 C3 C3 HC 160.009
28 13 29 HC C3 HC 80.009
31 15 30 HC C3 HC 90.000
32 15 30 HC C3 HC 179.974
30 15 31 HC C3 HC 90.000
32 15 31 HC C3 HC 90.000
30 15 32 HC C3 HC 179.974
31 15 32 HC C3 HC 90.000
34 16 33 HC C3 HC 89.995
35 16 33 HC C3 HC 179.974
33 16 34 HC C3 HC 89.995
35 16 34 HC C3 HC 90.005
33 16 35 HC C3 HC 179.974
34 16 35 HC C3 HC 90.005
TORSION ANGLES
16 1 14 4 179.974
16 1 14 6 0.026
14 1 16 33 0.026
14 1 16 34 0.026
14 1 16 35 179.974
11 2 7 8 179.974
11 2 7 9 179.974
11 2 7 10 0.026
26 2 7 8 0.026
26 2 7 9 0.026
26 2 7 10 179.974
7 2 11 3 179.974
7 2 11 4 0.026
26 2 11 3 0.026
26 2 11 4 179.974
12 3 11 2 179.974
12 3 11 4 0.026
11 3 12 5 179.974
11 3 12 6 0.026
14 4 11 2 179.974
14 4 11 3 0.026
11 4 14 1 179.974
11 4 14 6 0.026
13 5 12 3 179.974
13 5 12 6 0.026
27 5 12 3 0.026
27 5 12 6 179.974
12 5 13 15 179.974
12 5 13 28 0.026
12 5 13 29 0.026
27 5 13 15 0.026
27 5 13 28 179.974
27 5 13 29 179.974
14 6 12 3 0.026
14 6 12 5 179.974
12 6 14 1 179.974
12 6 14 4 0.026
2 7 8 17 179.974
2 7 8 18 179.974
2 7 8 19 0.026
9 7 8 17 179.974
9 7 8 18 179.974
9 7 8 19 0.026
10 7 8 17 0.026
10 7 8 18 0.026
10 7 8 19 179.974
2 7 9 20 179.974
2 7 9 21 0.026
2 7 9 22 0.026
8 7 9 20 0.026
8 7 9 21 179.974
8 7 9 22 179.974
10 7 9 20 179.974
10 7 9 21 0.026
10 7 9 22 0.026
2 7 10 23 0.026
2 7 10 24 179.974
2 7 10 25 179.974
8 7 10 23 179.974
8 7 10 24 0.026
8 7 10 25 0.026
9 7 10 23 0.026
9 7 10 24 179.974
9 7 10 25 179.974
5 13 15 30 0.026
5 13 15 31 0.026
5 13 15 32 179.974
28 13 15 30 179.974
28 13 15 31 179.974
28 13 15 32 0.026
29 13 15 30 179.974
29 13 15 31 179.974
29 13 15 32 0.026
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