4646915
  -OEChem-05082410032D

 34 34  0     0  0  0  0  0  0999 V2000
    4.5691   -3.3184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -0.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461    3.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476    2.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    1.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    2.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8348    3.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442    4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    4.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042    4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    1.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -4.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -3.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -4.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  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  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4646915

> <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>
AAADceBzIABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQYAAAADADF2ASzAYLiAAiMAiFSEACDAIAkCBteqJkIBMiIIDKglRGEAQBwkAIoiQYYAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
BEUOYGRJJNAAPB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
271.08130452

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17N3OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
271.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=S)NNC(=O)C1=C(C=CS1)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  17  8
12  13  8
12  15  8
15  17  8

$$$$