2770166
  -OEChem-04252412222D

 17 16  0     0  0  0  0  0  0999 V2000
    3.4030   -1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2770166

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
115

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQYAAAACAiBAAADAABiAAAkAQAgAAAQAAAAAAEEAAAQAAAAAAAAAAAAAAAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(isopropylideneamino)thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
(propan-2-ylideneamino)thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
(propan-2-ylideneamino)thiourea

> <PUBCHEM_IUPAC_NAME>
(propan-2-ylideneamino)thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(propan-2-ylideneamino)thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(isopropylideneamino)thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9N3S/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
FQUDPIIGGVBZEQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
131.05171847

> <PUBCHEM_MOLECULAR_FORMULA>
C4H9N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
131.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NNC(=S)N)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=NNC(=S)N)C

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.05171847

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$