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1-(2-Hydroxyethyl)imidazolidine-2-thione |
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ID: API-42891 CAS:932-49-0 Supplier:APIchem SMILES:S=C1N(CCN1)CCO ChemMol.com FORMULA: C5H10N2OS
MASS: 146.2107
EXACT MASS: 146.0513840
INTERATOMIC DISTANCES
S 1 O 2 N 3 N 4 C 5 C 6
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S 1 0.0000
O 2 3.8234 0.0000
N 3 1.7819 2.6458 0.0000
N 4 1.7819 4.2636 1.6180 0.0000
C 5 2.5876 3.0883 1.0001 1.6181 0.0000
C 6 2.5875 4.0554 1.6180 1.0000 1.0000 0.0000
C 7 2.1755 1.7321 1.0000 2.5876 1.7821 2.5876
C 8 0.9999 3.5129 1.0000 0.9999 1.6181 1.6180
C 9 3.1718 1.0000 1.7321 3.3317 2.0886 3.0608
H 10 3.1852 3.3786 1.6116 2.0014 0.6199 1.1201
H 11 2.8881 2.5633 1.1203 2.1990 0.6201 1.6117
H 12 2.8880 4.6753 2.1989 1.1202 1.6116 0.6200
H 13 3.1853 4.1746 2.0014 1.6117 1.1201 0.6200
H 14 2.4210 1.4156 1.5967 3.1347 2.3986 3.2016
H 15 1.6411 2.1828 1.0812 2.4337 2.0509 2.6728
H 16 1.9762 4.8590 2.2159 0.6200 2.2160 1.4537
H 17 3.0799 1.5967 1.4156 2.9195 1.5290 2.5233
H 18 3.7463 1.0812 2.1829 3.7158 2.2947 3.2946
H 19 4.4210 0.6200 3.1408 4.7469 3.4493 4.4416
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.7820 0.0000
C 9 1.0001 2.6767 0.0000
H 10 2.2972 2.1989 2.3948 0.0000
H 11 1.5351 2.0015 1.5713 0.8298 0.0000
H 12 3.1853 2.0014 3.6807 1.6169 2.2129 0.0000
H 13 2.8881 2.1989 3.1768 0.8703 1.6169 0.8298
H 14 0.6200 2.2510 1.0813 2.8963 2.1071 3.7936
H 15 0.6199 1.4935 1.5967 2.6353 1.9701 3.2222
H 16 3.1609 1.4537 3.9407 2.5412 2.8094 1.3047
H 17 1.0813 2.4139 0.6200 1.7824 0.9691 3.1393
H 18 1.5968 3.1693 0.6199 2.4498 1.6966 3.9045
H 19 2.2901 4.0544 1.4158 3.6501 2.8749 5.0588
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 3.5075 0.0000
H 15 3.0826 0.7970 0.0000
H 16 2.0058 3.6813 2.9438 0.0000
H 17 2.5853 1.4515 1.6888 3.5386 0.0000
H 18 3.2962 1.6888 2.2063 4.3346 0.7971 0.0000
H 19 4.4875 2.0285 2.7805 5.3542 1.9203 1.2046
H 19
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H 19 0.0000
ATOMIC CHARGES
S 1 -0.0186822207
O 2 -0.3934608982
N 3 -0.3090410015
N 4 -0.3249211339
C 5 0.0293469185
C 6 0.0264438006
C 7 0.0369694103
C 8 0.1330206222
C 9 0.0599140299
H 10 0.0479518897
H 11 0.0479518897
H 12 0.0477041585
H 13 0.0477041585
H 14 0.0486671403
H 15 0.0486671403
H 16 0.1477726917
H 17 0.0572641175
H 18 0.0572641175
H 19 0.2094631690
BOND ANGLES
19 2 9 HO O3 C3 120.002
2 9 17 O3 C3 HC 160.004
2 9 18 O3 C3 HC 79.995
9 2 19 C3 O3 HO 120.002
7 3 5 C3 Nam C3 125.998
3 5 6 Nam C3 C3 107.992
3 5 10 Nam C3 HC 168.008
3 5 11 Nam C3 HC 83.999
8 3 5 C2 Nam C3 108.001
3 5 6 Nam C3 C3 107.992
3 5 10 Nam C3 HC 168.008
3 5 11 Nam C3 HC 83.999
5 3 7 C3 Nam C3 125.998
3 7 9 Nam C3 C3 119.998
3 7 14 Nam C3 HC 160.004
3 7 15 Nam C3 HC 80.004
8 3 7 C2 Nam C3 126.001
3 7 9 Nam C3 C3 119.998
3 7 14 Nam C3 HC 160.004
3 7 15 Nam C3 HC 80.004
5 3 8 C3 Nam C2 108.001
7 3 8 C3 Nam C2 126.001
8 4 6 C2 Nam C3 108.000
4 6 12 Nam C3 HC 84.001
4 6 13 Nam C3 HC 168.001
16 4 6 HC Nam C3 125.997
4 6 12 Nam C3 HC 84.001
4 6 13 Nam C3 HC 168.001
6 4 8 C3 Nam C2 108.000
16 4 8 HC Nam C2 126.002
6 4 16 C3 Nam HC 125.997
8 4 16 C2 Nam HC 126.002
10 5 6 HC C3 C3 84.000
5 6 12 C3 C3 HC 167.994
5 6 13 C3 C3 HC 83.993
11 5 6 HC C3 C3 168.008
5 6 12 C3 C3 HC 167.994
5 6 13 C3 C3 HC 83.993
6 5 10 C3 C3 HC 84.000
11 5 10 HC C3 HC 84.009
6 5 11 C3 C3 HC 168.008
10 5 11 HC C3 HC 84.009
13 6 12 HC C3 HC 84.001
12 6 13 HC C3 HC 84.001
14 7 9 HC C3 C3 79.998
7 9 17 C3 C3 HC 79.998
7 9 18 C3 C3 HC 160.007
15 7 9 HC C3 C3 159.998
7 9 17 C3 C3 HC 79.998
7 9 18 C3 C3 HC 160.007
9 7 14 C3 C3 HC 79.998
15 7 14 HC C3 HC 80.000
9 7 15 C3 C3 HC 159.998
14 7 15 HC C3 HC 80.000
18 9 17 HC C3 HC 80.009
17 9 18 HC C3 HC 80.009
TORSION ANGLES
19 2 9 7 179.974
19 2 9 17 0.026
19 2 9 18 0.026
7 3 5 6 179.974
7 3 5 10 0.026
7 3 5 11 0.026
8 3 5 6 0.026
8 3 5 10 179.974
8 3 5 11 179.974
5 3 7 9 0.026
5 3 7 14 179.974
5 3 7 15 179.974
8 3 7 9 179.974
8 3 7 14 0.026
8 3 7 15 0.026
5 3 8 1 179.974
5 3 8 4 0.026
7 3 8 1 0.026
7 3 8 4 179.974
8 4 6 5 0.026
8 4 6 12 179.974
8 4 6 13 179.974
16 4 6 5 179.974
16 4 6 12 0.026
16 4 6 13 0.026
6 4 8 1 179.974
6 4 8 3 0.026
16 4 8 1 0.026
16 4 8 3 179.974
3 5 6 4 0.026
3 5 6 12 179.974
3 5 6 13 179.974
10 5 6 4 179.974
10 5 6 12 0.026
10 5 6 13 0.026
11 5 6 4 179.974
11 5 6 12 0.026
11 5 6 13 0.026
3 7 9 2 179.974
3 7 9 17 0.026
3 7 9 18 0.026
14 7 9 2 0.026
14 7 9 17 179.974
14 7 9 18 179.974
15 7 9 2 0.026
15 7 9 17 179.974
15 7 9 18 179.974
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