5251503
  -OEChem-04242421542D

 15 14  0     0  0  0  0  0  0999 V2000
    3.7320   -1.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  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>
5251503

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
66

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBDIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFgQQCAAAAAAAAAYDAALAAgAEAAAAAAAAAAAAAAkAAIAIAAGAEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(hydroxymethyl)-3-methyl-thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(hydroxymethyl)-3-methylthiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(hydroxymethyl)-3-methylthiourea

> <PUBCHEM_IUPAC_NAME>
1-(hydroxymethyl)-3-methylthiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(hydroxymethyl)-3-methyl-thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-3-methylol-thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)

> <PUBCHEM_IUPAC_INCHIKEY>
JLMHZVYLAQPMOZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
120.03573406

> <PUBCHEM_MOLECULAR_FORMULA>
C3H8N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
120.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=S)NCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=S)NCO

> <PUBCHEM_CACTVS_TPSA>
76.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.03573406

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$