1767171
  -OEChem-05052422382D

 34 34  0     0  0  0  0  0  0999 V2000
    4.5823   -2.6581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    1.3807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    0.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    1.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    2.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -2.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -4.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -4.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -4.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -2.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -3.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -1.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -1.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924    2.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    1.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    3.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004    4.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    5.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    4.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1767171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQYAAAADQDF2ASzAYLiAAiMAiFSEACDAIAkCBtWqJkIBMiIIDKglRGAAQBwkAIoiYcYCAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-3-[(5-isopropylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-3-[[oxo-(5-propan-2-yl-3-thiophenyl)methyl]amino]thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_NAME>
1-ethyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-3-[(5-propan-2-ylthiophen-3-yl)carbonylamino]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-3-[(5-isopropylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17N3OS2/c1-4-12-11(16)14-13-10(15)8-5-9(7(2)3)17-6-8/h5-7H,4H2,1-3H3,(H,13,15)(H2,12,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
IVVUXLXQVBICOI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
271.08130452

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17N3OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
271.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=S)NNC(=O)C1=CSC(=C1)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=S)NNC(=O)C1=CSC(=C1)C(C)C

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.08130452

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  8  8
11  12  8
12  13  8
8  11  8

$$$$