4510936
  -OEChem-05062405202D

 31 31  0     0  0  0  0  0  0999 V2000
    3.5878   -3.1149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    0.9239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059    3.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    4.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    3.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    1.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    2.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    2.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    2.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -1.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    1.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -0.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -1.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -3.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -4.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -4.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 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
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4510936

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQYAAAADCjF2ASzAYLiAAiMAiFSEACDAIAkCBtWqJkIBMiIIDKglRGAAQBwkAIoiYYYAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(5-methylthiophene-3-carbonyl)amino]-3-propan-2-ylthiourea

> <PUBCHEM_IUPAC_NAME>
1-[(5-methylthiophene-3-carbonyl)amino]-3-propan-2-ylthiourea

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N3OS2/c1-6(2)11-10(15)13-12-9(14)8-4-7(3)16-5-8/h4-6H,1-3H3,(H,12,14)(H2,11,13,15)

> <PUBCHEM_IUPAC_INCHIKEY>
LUHBMIIVUOBJNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
257.06565446

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15N3OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
257.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CS1)C(=O)NNC(=S)NC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CS1)C(=O)NNC(=S)NC(C)C

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.06565446

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  15  8
11  12  8
11  15  8
12  13  8

$$$$