21157215
  -OEChem-05112400482D

 34 34  0     0  0  0  0  0  0999 V2000
    3.5878   -2.6149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.9239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    0.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    3.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    2.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    1.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    3.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    3.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638    2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    3.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    3.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -1.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -1.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    0.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -3.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -3.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -3.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  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 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 16 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>
21157215

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
296

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQYAAAADQDF2ASzAYJiAAiMAiFSEACDAIAkCBlWqBkIBMiIIDKglRGEAQBwgAIoiYYYAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isobutyl-1-[(5-methylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-methylpropyl)-1-[[(5-methyl-3-thiophenyl)-oxomethyl]amino]thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-methylpropyl)-1-[(5-methylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_NAME>
1-(2-methylpropyl)-1-[(5-methylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-methylpropyl)-1-[(5-methylthiophen-3-yl)carbonylamino]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isobutyl-1-[(5-methylthiophene-3-carbonyl)amino]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17N3OS2/c1-7(2)5-14(11(12)16)13-10(15)9-4-8(3)17-6-9/h4,6-7H,5H2,1-3H3,(H2,12,16)(H,13,15)

> <PUBCHEM_IUPAC_INCHIKEY>
KVAGPCQICJYOFT-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>
CC1=CC(=CS1)C(=O)NN(CC(C)C)C(=S)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CS1)C(=O)NN(CC(C)C)C(=S)N

> <PUBCHEM_CACTVS_TPSA>
119

> <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  15  8
1  16  8
13  14  8
13  16  8
14  15  8

$$$$