Mrv0541 02241205182D          

 25 24  0  0  0  0            999 V2000
   -2.1434   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.7783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.1908    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.7783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1416

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCN(CCCC)C(=S)S[Ni]SC(=S)N(CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/2C9H19NS2.Ni/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2

> <INCHI_KEY>
HPOWMHUJHHIQGP-UHFFFAOYSA-L

> <FORMULA>
C18H36N2NiS4

> <MOLECULAR_WEIGHT>
467.445

> <EXACT_MASS>
466.111479844

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
50.70593331433438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis[(dibutylcarbamothioyl)sulfanyl]nickel

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
6.564800000000002

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
124.73519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis[(dibutylcarbamothioyl)sulfanyl]nickel

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1416

> <NAME>
Nickel bis(dibutyldithiocarbamate)

> <CAS>
13927-77-0

> <SYNONYMS>
Bis(dibutyldithiocarbamato)nickel; Carbamic acid, dibutyldithio-, nickel salt; Carbamic acid, dibutyldithio-, nickel(2+) salt; Carbamodithioic acid, dibutyl-, nickel(2+) salt; Dibutyldithiocarbamic acid, nickel salt; Medlure; Naugard NBC; Nickel bis(dibutyldithiocarbamic acid); Nickel di-n-butyldithiocarbamate; Nickel dibutyldithiocarbamate; Nickel(II) dibutyldithiocarbamate; Nickle dibutyldithicarbomate; Perkacit NDBC; Rylex NBC; UV chek am 104; Vanguard n; Vanox NBC

> <TYPES>
Organic Compound; Amine; Nickel Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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