Mrv0541 02241205262D          

 25 24  0  0  0  0            999 V2000
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    7.3879   -0.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    0.7538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -0.6494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077   -1.4289    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -2.2085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077   -3.6117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276   -2.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -1.6990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.3488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873   -1.1589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550   -2.5091    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6464   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141   -1.9690    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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  7 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1841

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H24N4S8Se/c1-13(2)9(17)21-25(22-10(18)14(3)4,23-11(19)15(5)6)24-12(20)16(7)8/h1-8H3

> <INCHI_KEY>
HXKCUQDTMDYZJD-UHFFFAOYSA-N

> <FORMULA>
C12H24N4S8Se

> <MOLECULAR_WEIGHT>
559.83

> <EXACT_MASS>
559.893184136

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
52.928171861086625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethyl({tris[(dimethylcarbamothioyl)sulfanyl]-λ⁴-selanyl}sulfanyl)carbothioamide

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
5.1177

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
12.96

> <JCHEM_REFRACTIVITY>
151.59649999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyl({tris[(dimethylcarbamothioyl)sulfanyl]-λ⁴-selanyl}sulfanyl)carbothioamide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1841

> <NAME>
Selenium dimethyldithiocarbamate

> <CAS>
144-34-3

> <SYNONYMS>
Methyl selenac; Selenium dimethyldithiocarbamic acid; Selenium tetrakis(dimethyldithiocarbamate); Tatrakis(dimethyl carbamodithioato-s,s')selenium; Tetrakis(dimethylcarbamodithioato-s,s')selenium; Tetrakis(dimethyldithiocarbamato)-selenium

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

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