17373285
  -OEChem-05122404022D

 34 34  0     0  0  0  0  0  0999 V2000
    3.5878   -2.9081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.1307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    0.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    2.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964    3.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4738    4.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    4.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -3.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -4.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -1.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    2.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    4.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    4.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    5.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -1.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -4.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -5.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -4.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -0.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    1.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17373285

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
273

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQYAAAADADF2ASzAYLiAAiMAiFSEACDAIAkCBtWqJkIBMiIIDKglRGEAQBwkAIoiYcYCAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(5-ethylthiophene-3-carbonyl)amino]-3-propyl-thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[(5-ethyl-3-thiophenyl)-oxomethyl]amino]-3-propylthiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(5-ethylthiophene-3-carbonyl)amino]-3-propylthiourea

> <PUBCHEM_IUPAC_NAME>
1-[(5-ethylthiophene-3-carbonyl)amino]-3-propylthiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(5-ethylthiophen-3-yl)carbonylamino]-3-propyl-thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(5-ethylthiophene-3-carbonyl)amino]-3-propyl-thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17N3OS2/c1-3-5-12-11(16)14-13-10(15)8-6-9(4-2)17-7-8/h6-7H,3-5H2,1-2H3,(H,13,15)(H2,12,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
KWQWZTSUZSKYET-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
271.08130452

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17N3OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
271.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=S)NNC(=O)C1=CSC(=C1)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=S)NNC(=O)C1=CSC(=C1)CC

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  9  8
11  12  8
11  14  8
9  12  8

$$$$