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1-tert-Butyl-3-isopropyl-5-phenylbiuret |
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ID: API-28637 CAS:107484-83-3 Supplier:APIchem SMILES:O=C(NC(C)C)Nc1ccccc1 ChemMol.com FORMULA: C10H14N2O
MASS: 178.2310
EXACT MASS: 178.1106131
INTERATOMIC DISTANCES
O 1 N 2 N 3 C 4 C 5 C 6
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O 1 0.0000
N 2 1.7321 0.0000
N 3 1.7321 1.7320 0.0000
C 4 2.0000 1.0001 2.6458 0.0000
C 5 3.0000 1.7321 3.4641 1.0000 0.0000
C 6 1.7320 1.7321 3.0000 1.0000 1.7320 0.0000
C 7 1.0001 1.0000 1.0000 1.7321 2.6458 2.0000
C 8 2.0000 2.6457 1.0000 3.4641 4.3589 3.6056
C 9 3.0000 3.4641 1.7320 4.3589 5.1962 4.5826
C 10 1.7321 3.0000 1.7320 3.6056 4.5826 3.4641
C 11 3.6056 4.3589 2.6457 5.1962 6.0828 5.2915
C 12 2.6458 4.0000 2.6457 4.5826 5.5678 4.3589
C 13 3.4641 4.5826 3.0000 5.2915 6.2450 5.1962
H 14 1.3800 0.8744 2.2146 0.6200 1.6200 0.8743
H 15 2.2901 0.6200 1.8397 1.4158 1.8397 2.2901
H 16 3.0634 2.1115 3.8121 1.1766 0.6200 1.5200
H 17 3.6200 2.2901 4.0131 1.6200 0.6200 2.2901
H 18 1.1121 1.5201 2.4825 1.1766 2.1114 0.6200
H 19 1.8396 2.2901 3.3533 1.6199 2.2900 0.6200
H 20 2.3520 2.1115 3.5505 1.1766 1.5200 0.6200
H 21 3.0634 1.5201 3.1995 1.1766 0.6200 2.1114
H 22 2.2901 1.8396 0.6200 2.8292 3.5192 3.3533
H 23 3.3533 3.5191 1.8396 4.4726 5.2330 4.8212
H 24 1.2347 2.7431 1.8397 3.2069 4.2029 2.9435
H 25 4.2100 4.8707 3.1407 5.7415 6.6018 5.8808
H 26 2.8292 4.3433 3.1408 4.8212 5.8193 4.4726
H 27 4.0131 5.1927 3.6200 5.8809 6.8428 5.7415
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 2.6457 1.0000 0.0000
C 10 2.0000 1.0000 1.7320 0.0000
C 11 3.4641 1.7320 1.0000 2.0000 0.0000
C 12 3.0000 1.7320 2.0000 1.0000 1.7320 0.0000
C 13 3.6055 2.0000 1.7320 1.7320 1.0000 1.0000
H 14 1.2347 2.9436 3.8787 3.0074 4.6695 3.9755
H 15 1.4158 2.8292 3.5191 3.3533 4.4726 4.3433
H 16 2.9083 4.6403 5.5323 4.7390 6.3723 5.6972
H 17 3.2380 4.9340 5.7415 5.1927 6.6486 6.1810
H 18 1.4956 3.0148 4.0019 2.8442 4.6842 3.7437
H 19 2.3716 3.8242 4.8212 3.5192 5.4428 4.3318
H 20 2.5558 4.2047 5.1724 4.0841 5.9015 4.9753
H 21 2.5121 4.1517 4.9156 4.5067 5.8449 5.5055
H 22 1.4157 1.4158 1.8397 2.2900 2.8292 3.1407
H 23 2.8291 1.4157 0.6200 2.2900 1.4158 2.6199
H 24 1.7733 1.4158 2.2901 0.6201 2.6200 1.4158
H 25 4.0130 2.2900 1.4158 2.6199 0.6200 2.2900
H 26 3.3533 2.2901 2.6200 1.4158 2.2901 0.6201
H 27 4.2100 2.6200 2.2901 2.2901 1.4158 1.4158
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 4.7100 0.0000
H 15 4.8212 1.4674 0.0000
H 16 6.4446 1.7346 2.3470 0.0000
H 17 6.8428 2.2400 2.2901 0.8768 0.0000
H 18 4.5762 0.6949 2.1342 2.0379 2.7145 0.0000
H 19 5.2330 1.4157 2.8736 1.9721 2.8059 0.8768
H 20 5.8161 1.3470 2.5890 1.1121 1.9721 1.2399
H 21 6.1022 1.7346 1.4245 1.2400 0.8768 2.3520
H 22 3.3533 2.5086 1.7320 3.9475 4.0130 2.8995
H 23 2.2900 4.0538 3.4641 5.6264 5.7415 4.2731
H 24 2.2901 2.5910 3.1864 4.2961 4.8212 2.3279
H 25 1.4157 5.2330 4.9340 6.9178 7.1535 5.2782
H 26 1.4158 4.2029 4.7432 5.8870 6.4384 3.8755
H 27 0.6200 5.2915 5.4400 7.0254 7.4443 5.1225
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.8768 0.0000
H 21 2.7144 2.0379 0.0000
H 22 3.7759 3.8536 3.1552 0.0000
H 23 5.1242 5.3849 4.8869 1.7320 0.0000
H 24 2.9435 3.5606 4.2001 2.4522 2.8059 0.0000
H 25 6.0492 6.4867 6.3310 3.2380 1.6200 3.2400
H 26 4.3589 5.0752 5.8173 3.6739 3.2400 1.6200
H 27 5.7415 6.3606 6.7128 3.9665 2.8059 2.8059
H 25 H 26 H 27
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H 25 0.0000
H 26 2.8059 0.0000
H 27 1.6199 1.6200 0.0000
ATOMIC CHARGES
O 1 -0.2525010444
N 2 -0.2968211309
N 3 -0.2694734738
C 4 0.0189447335
C 5 -0.0468379218
C 6 -0.0468379218
C 7 0.3040748172
C 8 0.0347623725
C 9 -0.0404334036
C 10 -0.0404334036
C 11 -0.0600064739
C 12 -0.0600064739
C 13 -0.0616448826
H 14 0.0493138229
H 15 0.1505029458
H 16 0.0247374534
H 17 0.0247374534
H 18 0.0247374534
H 19 0.0247374534
H 20 0.0247374534
H 21 0.0247374534
H 22 0.1563717531
H 23 0.0636054171
H 24 0.0636054171
H 25 0.0618152853
H 26 0.0618152853
H 27 0.0617595600
BOND ANGLES
7 2 4 C2 Nam C3 119.998
2 4 5 Nam C3 C3 119.998
2 4 6 Nam C3 C3 120.001
2 4 14 Nam C3 HC 60.002
15 2 4 HC Nam C3 120.000
2 4 5 Nam C3 C3 119.998
2 4 6 Nam C3 C3 120.001
2 4 14 Nam C3 HC 60.002
4 2 7 C3 Nam C2 119.998
15 2 7 HC Nam C2 120.002
4 2 15 C3 Nam HC 120.000
7 2 15 C2 Nam HC 120.002
8 3 7 Car Nam C2 120.001
22 3 7 HC Nam C2 119.998
7 3 8 C2 Nam Car 120.001
3 8 9 Nam Car Car 120.001
3 8 10 Nam Car Car 120.001
22 3 8 HC Nam Car 120.002
3 8 9 Nam Car Car 120.001
3 8 10 Nam Car Car 120.001
7 3 22 C2 Nam HC 119.998
8 3 22 Car Nam HC 120.002
6 4 5 C3 C3 C3 120.001
4 5 16 C3 C3 HC 90.000
4 5 17 C3 C3 HC 179.974
4 5 21 C3 C3 HC 90.000
14 4 5 HC C3 C3 179.974
4 5 16 C3 C3 HC 90.000
4 5 17 C3 C3 HC 179.974
4 5 21 C3 C3 HC 90.000
5 4 6 C3 C3 C3 120.001
4 6 18 C3 C3 HC 89.999
4 6 19 C3 C3 HC 179.974
4 6 20 C3 C3 HC 90.001
14 4 6 HC C3 C3 59.999
4 6 18 C3 C3 HC 89.999
4 6 19 C3 C3 HC 179.974
4 6 20 C3 C3 HC 90.001
5 4 14 C3 C3 HC 179.974
6 4 14 C3 C3 HC 59.999
17 5 16 HC C3 HC 90.000
21 5 16 HC C3 HC 179.974
16 5 17 HC C3 HC 90.000
21 5 17 HC C3 HC 90.000
16 5 21 HC C3 HC 179.974
17 5 21 HC C3 HC 90.000
19 6 18 HC C3 HC 90.000
20 6 18 HC C3 HC 179.974
18 6 19 HC C3 HC 90.000
20 6 19 HC C3 HC 90.000
18 6 20 HC C3 HC 179.974
19 6 20 HC C3 HC 90.000
10 8 9 Car Car Car 119.999
8 9 11 Car Car Car 120.001
8 9 23 Car Car HC 119.998
9 8 10 Car Car Car 119.999
8 10 12 Car Car Car 120.001
8 10 24 Car Car HC 120.002
23 9 11 HC Car Car 120.002
9 11 13 Car Car Car 120.001
9 11 25 Car Car HC 120.002
11 9 23 Car Car HC 120.002
24 10 12 HC Car Car 119.997
10 12 13 Car Car Car 120.001
10 12 26 Car Car HC 119.997
12 10 24 Car Car HC 119.997
25 11 13 HC Car Car 119.998
11 13 27 Car Car HC 120.001
13 11 25 Car Car HC 119.998
26 12 13 HC Car Car 120.002
12 13 27 Car Car HC 120.001
13 12 26 Car Car HC 120.002
TORSION ANGLES
7 2 4 5 179.974
7 2 4 6 0.026
7 2 4 14 0.026
15 2 4 5 0.026
15 2 4 6 179.974
15 2 4 14 179.974
4 2 7 1 0.026
4 2 7 3 179.974
15 2 7 1 179.974
15 2 7 3 0.026
8 3 7 1 0.026
8 3 7 2 179.974
22 3 7 1 179.974
22 3 7 2 0.026
7 3 8 9 179.974
7 3 8 10 0.026
22 3 8 9 0.026
22 3 8 10 179.974
2 4 5 16 179.974
2 4 5 17 180.000
2 4 5 21 0.026
6 4 5 16 0.026
6 4 5 17 180.000
6 4 5 21 179.974
14 4 5 16 180.000
14 4 5 17 180.000
14 4 5 21 180.000
2 4 6 18 0.026
2 4 6 19 0.026
2 4 6 20 179.974
5 4 6 18 179.974
5 4 6 19 179.974
5 4 6 20 0.026
14 4 6 18 0.026
14 4 6 19 0.026
14 4 6 20 179.974
3 8 9 11 179.974
3 8 9 23 0.026
10 8 9 11 0.026
10 8 9 23 179.974
3 8 10 12 179.974
3 8 10 24 0.026
9 8 10 12 0.026
9 8 10 24 179.974
8 9 11 13 0.026
8 9 11 25 179.974
23 9 11 13 179.974
23 9 11 25 0.026
8 10 12 13 0.026
8 10 12 26 179.974
24 10 12 13 179.974
24 10 12 26 0.026
9 11 13 12 0.026
9 11 13 27 179.974
25 11 13 12 179.974
25 11 13 27 0.026
10 12 13 11 0.026
10 12 13 27 179.974
26 12 13 11 179.974
26 12 13 27 0.026
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