Mrv1572004191601242D          

 19 15  0  0  0  0            999 V2000
    1.2964   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -0.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    1.0207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.3062    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    4.3607    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732   -1.0717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -0.3572    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2063   -2.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -3.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -3.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -4.9162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -4.2017    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.3062    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
M  CHG  4   6  -1  12  -1  18  -1  19   3
M  END
> <DATABASE_ID>
CHEM004500

> <DATABASE_NAME>
chemdb

> <SMILES>
[Fe+3].CN(C)C([S-])=S.CN(C)C([S-])=S.CN(C)C([S-])=S

> <INCHI_IDENTIFIER>
InChI=1S/3C3H7NS2.Fe/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3

> <INCHI_KEY>
WHDGWKAJBYRJJL-UHFFFAOYSA-K

> <FORMULA>
C9H18FeN3S6

> <MOLECULAR_WEIGHT>
416.47

> <EXACT_MASS>
415.917436

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
12.32651526862811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion tris((dimethylcarbamothioyl)sulfanide)

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
1.2938448206666664

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.014062646396084

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
36.2607

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion tris((dimethylcarbamothioyl)sulfanide)

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ferbam

> <CAS>
14484-64-1

> <SYNONYMS>
Iron, tris(N,N-dimethylcarbamodithioato-.kappa.S,.kappa.S')-, (OC-6-11)-; Tris(dimethylcarbamodithioato-S,S')iron

$$$$