17373242
  -OEChem-05142409522D

 28 28  0     0  0  0  0  0  0999 V2000
    4.5691   -2.5684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    0.5194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    1.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687    2.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    0.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782    3.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    4.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    3.5194    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 14  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17373242

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
248

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQYAAAADADF2ASzAYLiAAiMAiFSEACDAIAkCBteqJkIBMiIIDKglRGAAQBwkAIoiQYYAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-3-[(3-methylthiophene-2-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-3-[[(3-methyl-2-thiophenyl)-oxomethyl]amino]thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-3-[(3-methylthiophene-2-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_NAME>
1-ethyl-3-[(3-methylthiophene-2-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-3-[(3-methylthiophen-2-yl)carbonylamino]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-3-[(3-methylthiophene-2-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N3OS2/c1-3-10-9(14)12-11-8(13)7-6(2)4-5-15-7/h4-5H,3H2,1-2H3,(H,11,13)(H2,10,12,14)

> <PUBCHEM_IUPAC_INCHIKEY>
GLNKQEBJUYASRC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
243.05000439

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13N3OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
243.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=S)NNC(=O)C1=C(C=CS1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=S)NNC(=O)C1=C(C=CS1)C

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
243.05000439

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  13  8
1  8  8
7  8  8
7  9  8
9  13  8

$$$$