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1-tert-Butyl-3-isopropyl-5-phenylbiuret
1-tert-Butyl-3-isopropyl-5-phenylbiuret ID: API-28637
CAS:107484-83-3
Supplier:APIchem

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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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              ---------------------------------
   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
   4    2    7   C3  Nam   C2    119.998
   4    2   15   C3  Nam   HC    120.000
   7    2   15   C2  Nam   HC    120.002
   7    3    8   C2  Nam  Car    120.001
   7    3   22   C2  Nam   HC    119.998
   8    3   22  Car  Nam   HC    120.002
   2    4    5  Nam   C3   C3    119.998
   2    4    6  Nam   C3   C3    120.001
   2    4   14  Nam   C3   HC     60.002
   5    4    6   C3   C3   C3    120.001
   5    4   14   C3   C3   HC    179.974
   6    4   14   C3   C3   HC     59.999
   4    5   16   C3   C3   HC     90.000
   4    5   17   C3   C3   HC    179.974
   4    5   21   C3   C3   HC     90.000
  16    5   17   HC   C3   HC     90.000
  16    5   21   HC   C3   HC    179.974
  17    5   21   HC   C3   HC     90.000
   4    6   18   C3   C3   HC     89.999
   4    6   19   C3   C3   HC    179.974
   4    6   20   C3   C3   HC     90.001
  18    6   19   HC   C3   HC     90.000
  18    6   20   HC   C3   HC    179.974
  19    6   20   HC   C3   HC     90.000
   1    7    2   O2   C2  Nam    119.998
   1    7    3   O2   C2  Nam    120.001
   2    7    3  Nam   C2  Nam    120.001
   3    8    9  Nam  Car  Car    120.001
   3    8   10  Nam  Car  Car    120.001
   9    8   10  Car  Car  Car    119.999
   8    9   11  Car  Car  Car    120.001
   8    9   23  Car  Car   HC    119.998
  11    9   23  Car  Car   HC    120.002
   8   10   12  Car  Car  Car    120.001
   8   10   24  Car  Car   HC    120.002
  12   10   24  Car  Car   HC    119.997
   9   11   13  Car  Car  Car    120.001
   9   11   25  Car  Car   HC    120.002
  13   11   25  Car  Car   HC    119.998
  10   12   13  Car  Car  Car    120.001
  10   12   26  Car  Car   HC    119.997
  13   12   26  Car  Car   HC    120.002
  11   13   12  Car  Car  Car    119.999
  11   13   27  Car  Car   HC    120.001
  12   13   27  Car  Car   HC    120.001


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