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1-Phenyl-3-(2-pyridyl)-2-thiourea |
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ID: API-42763 CAS:886-60-2 Supplier:APIchem SMILES:S=C(Nc1ccccc1)Nc1ncccc1 ChemMol.com FORMULA: C12H11N3S
MASS: 229.3008
EXACT MASS: 229.0673684
INTERATOMIC DISTANCES
S 1 N 2 N 3 N 4 C 5 C 6
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S 1 0.0000
N 2 1.7320 0.0000
N 3 1.7320 1.7320 0.0000
N 4 3.0000 3.4641 1.7321 0.0000
C 5 2.0000 1.0001 2.6458 4.3590 0.0000
C 6 1.7321 1.7321 3.0000 4.5826 1.0000 0.0000
C 7 3.0000 1.7321 3.4641 5.1962 1.0000 1.7320
C 8 2.0000 2.6458 1.0001 1.0000 3.4642 3.6056
C 9 1.0000 1.0000 1.0000 2.6458 1.7321 2.0000
C 10 2.6458 2.6458 4.0000 5.5678 1.7320 1.0000
C 11 3.6055 2.6458 4.3589 6.0828 1.7320 2.0000
C 12 3.4641 3.0000 4.5826 6.2450 2.0000 1.7320
C 13 1.7321 3.0000 1.7321 1.7320 3.6056 3.4642
C 14 2.6458 4.0000 2.6458 2.0000 4.5826 4.3590
C 15 3.4641 4.5826 3.0000 1.7320 5.2915 5.1962
C 16 3.6055 4.3589 2.6458 1.0000 5.1962 5.2915
H 17 2.2901 0.6200 1.8396 3.5191 1.4158 2.2901
H 18 1.2347 1.8397 2.7430 4.2029 1.4158 0.6201
H 19 3.3533 1.8397 3.5191 5.2331 1.4158 2.2901
H 20 2.2901 1.8396 0.6200 1.8397 2.8292 3.3533
H 21 2.8292 3.1408 4.3433 5.8194 2.2901 1.4158
H 22 4.2100 3.1408 4.8707 6.6018 2.2900 2.6199
H 23 4.0130 3.6200 5.1927 6.8428 2.6199 2.2900
H 24 1.2347 2.7430 1.8397 2.2901 3.2070 2.9436
H 25 2.8292 4.3433 3.1408 2.6200 4.8213 4.4727
H 26 4.0130 5.1927 3.6200 2.2900 5.8809 5.7415
H 27 4.2100 4.8707 3.1408 1.4157 5.7415 5.8809
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 4.3590 0.0000
C 9 2.6458 1.7321 0.0000
C 10 2.0000 4.5826 3.0000 0.0000
C 11 1.0000 5.1962 3.4641 1.7320 0.0000
C 12 1.7320 5.2915 3.6055 1.0000 1.0000 0.0000
C 13 4.5826 1.0000 2.0000 4.3590 5.2915 5.1962
C 14 5.5678 1.7320 3.0000 5.1962 6.2450 6.0828
C 15 6.2450 2.0000 3.6055 6.0828 7.0000 6.9282
C 16 6.0828 1.7320 3.4641 6.2450 6.9282 7.0000
H 17 1.8397 2.8292 1.4158 3.1408 2.8292 3.3533
H 18 2.2901 3.2070 1.7732 1.4158 2.6200 2.2901
H 19 0.6200 4.4727 2.8292 2.6200 1.4158 2.2901
H 20 3.5191 1.4158 1.4158 4.3433 4.4726 4.8212
H 21 2.6200 4.8213 3.3533 0.6200 2.2901 1.4158
H 22 1.4157 5.7415 4.0130 2.2900 0.6200 1.4158
H 23 2.2900 5.8809 4.2100 1.4157 1.4158 0.6200
H 24 4.2029 1.4158 1.7732 3.7980 4.8399 4.6695
H 25 5.8194 2.2901 3.3533 5.2331 6.4222 6.1648
H 26 6.8428 2.6199 4.2100 6.6018 7.5792 7.4715
H 27 6.6018 2.2900 4.0130 6.8428 7.4715 7.5792
C 13 C 14 C 15 C 16 H 17 H 18
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C 13 0.0000
C 14 1.0000 0.0000
C 15 1.7320 1.0000 0.0000
C 16 2.0000 1.7320 1.0000 0.0000
H 17 3.3533 4.3433 4.8212 4.4726 0.0000
H 18 2.9436 3.7980 4.6695 4.8399 2.4522 0.0000
H 19 4.8213 5.8194 6.4222 6.1648 1.7321 2.8059
H 20 2.2901 3.1408 3.3533 2.8292 1.7320 3.1864
H 21 4.4727 5.2331 6.1648 6.4222 3.6739 1.6200
H 22 5.8809 6.8428 7.5792 7.4715 3.2380 3.2400
H 23 5.7415 6.6018 7.4715 7.5792 3.9665 2.8059
H 24 0.6201 1.4158 2.2901 2.6200 3.1864 2.3902
H 25 1.4158 0.6200 1.4158 2.2901 4.7432 3.8787
H 26 2.2900 1.4157 0.6200 1.4158 5.4399 5.1961
H 27 2.6199 2.2900 1.4158 0.6200 4.9339 5.4428
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 3.4641 0.0000
H 21 3.2400 4.7432 0.0000
H 22 1.6199 4.9339 2.8059 0.0000
H 23 2.8059 5.4399 1.6199 1.6200 0.0000
H 24 4.5048 2.4522 3.8787 5.4428 5.1961 0.0000
H 25 6.1236 3.6739 5.1962 7.0323 6.6486 1.6200
H 26 7.0323 3.9665 6.6486 8.1643 8.0020 2.8059
H 27 6.6486 3.2380 7.0323 8.0020 8.1643 3.2400
H 25 H 26 H 27
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H 25 0.0000
H 26 1.6199 0.0000
H 27 2.8059 1.6200 0.0000
ATOMIC CHARGES
S 1 -0.0181953756
N 2 -0.2966031702
N 3 -0.2815947135
N 4 -0.2401524145
C 5 0.0325753913
C 6 -0.0405008052
C 7 -0.0405008052
C 8 0.1241032844
C 9 0.1398698976
C 10 -0.0600072941
C 11 -0.0600072941
C 12 -0.0616448890
C 13 -0.0215321891
C 14 -0.0570781556
C 15 -0.0434660978
C 16 0.0296922075
H 17 0.1538326622
H 18 0.0636046060
H 19 0.0636046060
H 20 0.1552451506
H 21 0.0618152821
H 22 0.0618152821
H 23 0.0617595600
H 24 0.0651852408
H 25 0.0619092114
H 26 0.0632665873
H 27 0.0830042344
BOND ANGLES
9 2 5 C2 Nam Car 120.001
2 5 6 Nam Car Car 119.998
2 5 7 Nam Car Car 120.001
17 2 5 HC Nam Car 119.998
2 5 6 Nam Car Car 119.998
2 5 7 Nam Car Car 120.001
5 2 9 Car Nam C2 120.001
17 2 9 HC Nam C2 120.001
5 2 17 Car Nam HC 119.998
9 2 17 C2 Nam HC 120.001
9 3 8 C2 Nam Car 120.001
3 8 13 Nam Car Car 119.998
20 3 8 HC Nam Car 119.998
3 8 13 Nam Car Car 119.998
8 3 9 Car Nam C2 120.001
20 3 9 HC Nam C2 120.001
8 3 20 Car Nam HC 119.998
9 3 20 C2 Nam HC 120.001
16 4 8 Car Nar Car 119.999
4 8 13 Nar Car Car 120.001
8 4 16 Car Nar Car 119.999
4 16 27 Nar Car HC 119.998
7 5 6 Car Car Car 120.001
5 6 10 Car Car Car 120.001
5 6 18 Car Car HC 119.997
6 5 7 Car Car Car 120.001
5 7 11 Car Car Car 119.999
5 7 19 Car Car HC 120.001
18 6 10 HC Car Car 120.002
6 10 12 Car Car Car 119.999
6 10 21 Car Car HC 120.001
10 6 18 Car Car HC 120.002
19 7 11 HC Car Car 120.001
7 11 12 Car Car Car 120.001
7 11 22 Car Car HC 119.998
11 7 19 Car Car HC 120.001
21 10 12 HC Car Car 120.001
10 12 23 Car Car HC 119.998
12 10 21 Car Car HC 120.001
22 11 12 HC Car Car 120.002
11 12 23 Car Car HC 120.002
12 11 22 Car Car HC 120.002
24 13 14 HC Car Car 120.002
13 14 15 Car Car Car 119.999
13 14 25 Car Car HC 120.001
14 13 24 Car Car HC 120.002
25 14 15 HC Car Car 120.001
14 15 16 Car Car Car 120.001
14 15 26 Car Car HC 119.998
15 14 25 Car Car HC 120.001
26 15 16 HC Car Car 120.002
15 16 27 Car Car HC 120.002
16 15 26 Car Car HC 120.002
TORSION ANGLES
9 2 5 6 0.026
9 2 5 7 179.974
17 2 5 6 179.974
17 2 5 7 0.026
5 2 9 1 0.026
5 2 9 3 179.974
17 2 9 1 179.974
17 2 9 3 0.026
9 3 8 4 179.974
9 3 8 13 0.026
20 3 8 4 0.026
20 3 8 13 179.974
8 3 9 1 0.026
8 3 9 2 179.974
20 3 9 1 179.974
20 3 9 2 0.026
16 4 8 3 179.974
16 4 8 13 0.026
8 4 16 15 0.026
8 4 16 27 179.974
2 5 6 10 179.974
2 5 6 18 0.026
7 5 6 10 0.026
7 5 6 18 179.974
2 5 7 11 179.974
2 5 7 19 0.026
6 5 7 11 0.026
6 5 7 19 179.974
5 6 10 12 0.026
5 6 10 21 179.974
18 6 10 12 179.974
18 6 10 21 0.026
5 7 11 12 0.026
5 7 11 22 179.974
19 7 11 12 179.974
19 7 11 22 0.026
3 8 13 14 179.974
3 8 13 24 0.026
4 8 13 14 0.026
4 8 13 24 179.974
6 10 12 11 0.026
6 10 12 23 179.974
21 10 12 11 179.974
21 10 12 23 0.026
7 11 12 10 0.026
7 11 12 23 179.974
22 11 12 10 179.974
22 11 12 23 0.026
8 13 14 15 0.026
8 13 14 25 179.974
24 13 14 15 179.974
24 13 14 25 0.026
13 14 15 16 0.026
13 14 15 26 179.974
25 14 15 16 179.974
25 14 15 26 0.026
14 15 16 4 0.026
14 15 16 27 179.974
26 15 16 4 179.974
26 15 16 27 0.026
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