2735009
  -OEChem-11232513122D

 20 19  0     0  0  0  0  0  0999 V2000
    4.5981   -1.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2735009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
64.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQQAAAAAADBAAQDAALAAAAEAAAAAAAAAAAAAAkAAIAIAACAAAAAAAAAAAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-diethylthiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-diethylthiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-diethylthiourea

> <PUBCHEM_IUPAC_NAME>
1,3-diethylthiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-diethylthiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-diethylthiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
FLVIGYVXZHLUHP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.6

> <PUBCHEM_EXACT_MASS>
132.07211956

> <PUBCHEM_MOLECULAR_FORMULA>
C5H12N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
132.23

> <PUBCHEM_SMILES>
CCNC(=S)NCC

> <PUBCHEM_CONNECTIVITY_SMILES>
CCNC(=S)NCC

> <PUBCHEM_CACTVS_TPSA>
56.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.07211956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
