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2-Amino-5-isopropylthiazole |
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ID: API-29024 CAS:101080-15-3 Supplier:APIchem SMILES:s1c(C(C)C)cnc1N ChemMol.com FORMULA: C6H10N2S
MASS: 142.2220
EXACT MASS: 142.0564693
INTERATOMIC DISTANCES
S 1 N 2 N 3 C 4 C 5 C 6
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S 1 0.0000
N 2 1.6180 0.0000
N 3 1.7820 1.7821 0.0000
C 4 1.7820 2.5876 3.5202 0.0000
C 5 1.0000 1.6180 2.5876 1.0001 0.0000
C 6 2.6767 3.0608 4.3155 1.0000 1.7320 0.0000
C 7 2.0886 3.3318 3.8543 1.0000 1.7321 1.7321
C 8 1.6180 1.0000 2.5876 1.7821 0.9999 2.0885
C 9 1.0000 0.9999 1.0001 2.5876 1.6180 3.3317
H 10 1.3064 2.4582 3.0874 0.6200 0.8743 1.6200
H 11 2.5190 2.5916 4.0108 1.1766 1.5200 0.6200
H 12 2.6369 3.7284 4.4169 1.1765 2.1115 1.5201
H 13 2.4703 3.8518 4.1698 1.6200 2.2901 2.2901
H 14 1.5937 3.0114 3.3121 1.1766 1.5201 2.1115
H 15 3.2622 3.4685 4.8469 1.6200 2.2901 0.6200
H 16 2.9585 3.5762 4.6828 1.1766 2.1115 0.6201
H 17 2.2159 1.4537 3.1609 1.9763 1.4537 1.9696
H 18 2.3266 1.9172 0.6200 4.0025 3.0316 4.7308
H 19 1.9172 2.3266 0.6199 3.6991 2.8491 4.5737
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 2.6767 0.0000
C 9 3.0608 1.6180 0.0000
H 10 0.8743 1.8558 2.2291 0.0000
H 11 2.1114 1.5936 3.0113 1.7345 0.0000
H 12 0.6199 2.9584 3.5762 1.3471 2.0379 0.0000
H 13 0.6200 3.2623 3.4685 1.4158 2.7145 0.8768
H 14 0.6200 2.5190 2.5916 0.6950 2.3520 1.2400
H 15 2.2900 2.4703 3.8518 2.2400 0.8769 1.9721
H 16 1.5200 2.6369 3.7285 1.7346 1.2401 1.1120
H 17 2.9537 0.6200 2.2159 2.2195 1.3774 3.1210
H 18 4.4144 2.8491 1.4158 3.6166 4.3680 4.9590
H 19 3.8749 3.0317 1.4158 3.1941 4.3398 4.4700
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.8769 0.0000
H 15 2.8059 2.7145 0.0000
H 16 1.9721 2.0380 0.8768 0.0000
H 17 3.5661 2.9115 2.2063 2.5750 0.0000
H 18 4.7582 3.8922 5.2278 5.1430 3.3664 0.0000
H 19 4.1042 3.2888 5.1390 4.8757 3.6317 1.0738
H 19
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H 19 0.0000
ATOMIC CHARGES
S 1 -0.0573599954
N 2 -0.2332116418
N 3 -0.3375156643
C 4 -0.0137253602
C 5 0.0136029090
C 6 -0.0581156635
C 7 -0.0581156635
C 8 0.0402391015
C 9 0.1556983470
H 10 0.0349037213
H 11 0.0235611503
H 12 0.0235611503
H 13 0.0235611503
H 14 0.0235611503
H 15 0.0235611503
H 16 0.0235611503
H 17 0.0838376607
H 18 0.1441976737
H 19 0.1441976737
BOND ANGLES
9 1 5 Car S2 Car 107.997
1 5 8 S2 Car Car 108.001
5 1 9 Car S2 Car 107.997
9 2 8 Car Nar Car 108.000
2 8 17 Nar Car HC 125.997
8 2 9 Car Nar Car 108.000
18 3 9 HC Npl Car 119.990
19 3 9 HC Npl Car 120.004
9 3 18 Car Npl HC 119.990
19 3 18 HC Npl HC 120.005
9 3 19 Car Npl HC 120.004
18 3 19 HC Npl HC 120.005
6 4 5 C3 C3 Car 119.992
4 5 8 C3 Car Car 126.004
7 4 5 C3 C3 Car 120.004
4 5 8 C3 Car Car 126.004
10 4 5 HC C3 Car 59.996
4 5 8 C3 Car Car 126.004
5 4 6 Car C3 C3 119.992
4 6 11 C3 C3 HC 89.999
4 6 15 C3 C3 HC 179.974
4 6 16 C3 C3 HC 89.995
7 4 6 C3 C3 C3 120.005
4 6 11 C3 C3 HC 89.999
4 6 15 C3 C3 HC 179.974
4 6 16 C3 C3 HC 89.995
10 4 6 HC C3 C3 179.974
4 6 11 C3 C3 HC 89.999
4 6 15 C3 C3 HC 179.974
4 6 16 C3 C3 HC 89.995
5 4 7 Car C3 C3 120.004
4 7 12 C3 C3 HC 89.999
4 7 13 C3 C3 HC 179.974
4 7 14 C3 C3 HC 89.999
6 4 7 C3 C3 C3 120.005
4 7 12 C3 C3 HC 89.999
4 7 13 C3 C3 HC 179.974
4 7 14 C3 C3 HC 89.999
10 4 7 HC C3 C3 60.007
4 7 12 C3 C3 HC 89.999
4 7 13 C3 C3 HC 179.974
4 7 14 C3 C3 HC 89.999
5 4 10 Car C3 HC 59.996
6 4 10 C3 C3 HC 179.974
7 4 10 C3 C3 HC 60.007
15 6 11 HC C3 HC 90.013
16 6 11 HC C3 HC 179.974
11 6 15 HC C3 HC 90.013
16 6 15 HC C3 HC 89.993
11 6 16 HC C3 HC 179.974
15 6 16 HC C3 HC 89.993
13 7 12 HC C3 HC 90.002
14 7 12 HC C3 HC 179.974
12 7 13 HC C3 HC 90.002
14 7 13 HC C3 HC 90.000
12 7 14 HC C3 HC 179.974
13 7 14 HC C3 HC 90.000
TORSION ANGLES
9 1 5 4 179.974
9 1 5 8 0.026
5 1 9 2 0.026
5 1 9 3 179.974
9 2 8 5 0.026
9 2 8 17 179.974
8 2 9 1 0.026
8 2 9 3 179.974
18 3 9 1 179.974
18 3 9 2 0.026
19 3 9 1 0.026
19 3 9 2 179.974
6 4 5 1 179.974
6 4 5 8 0.026
7 4 5 1 0.026
7 4 5 8 179.974
10 4 5 1 0.026
10 4 5 8 179.974
5 4 6 11 0.026
5 4 6 15 179.974
5 4 6 16 179.974
7 4 6 11 179.974
7 4 6 15 0.026
7 4 6 16 0.026
10 4 6 11 0.026
10 4 6 15 179.974
10 4 6 16 179.974
5 4 7 12 179.974
5 4 7 13 0.026
5 4 7 14 0.026
6 4 7 12 0.026
6 4 7 13 179.974
6 4 7 14 179.974
10 4 7 12 179.974
10 4 7 13 0.026
10 4 7 14 0.026
1 5 8 2 0.026
1 5 8 17 179.974
4 5 8 2 179.974
4 5 8 17 0.026
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