822
  Mrv0541 02231215022D          

 16 15  0  0  0  0            999 V2000
    5.2219    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00822

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Disulfiram

> <SYNONYMS>
Disulfuram; Disulphuram; Dupon 4472; Dupont Fungicide 4472; TATD; TETD; Tetraethylthioperoxydicarbonic Diamide; Tetraethylthiram Disulfide; Tetraethylthiram Disulphide; Tetraethylthiuram; Tetraethylthiuram Disulfide; Tetraethylthiuram Disulphide; Tetraethylthiuram Sulfide; Tetraethylthiuran Disulfide; TTD; Usaf B-33

> <BRANDS>
Abstensil; Abstinil; Abstinyl; Accel Tet; Accel Tet-R; Akrochem Tetd; Alcophobin; Alk-Aubs; Ancazide Et; Antabus; Antabuse; Antadix; Antaenyl; Antaethan; Antaethyl; Antaetil; Antalcol; Antetan; Antethyl; Antetil; Anteyl; Anthethyl; Anti-Ethyl; Antiaethan; Anticol; Antietanol; Antietil; Antikol; Antivitium; Aversan; Averzan; Bonibal; Contralin; Contrapot; Cronetal; Dicupral; Disetil; Disulfan; Disulfram; Ekagom Dtet; Ekagom Teds; Ekagom Tetds; Ekaland Tetd; Ephorran; Espenal; Esperal; Etabus; Ethyl Thiram; Ethyl Thiudad; Ethyl Thiurad; Ethyl Tuads; Ethyl Tuads Rodform; Ethyl Tuex; Ethyldithiourame; Ethyldithiurame; Etyl Tuex; Exhoran; Exhorran; Gababentin; Hoca; Krotenal; Nocbin; Nocceler Tet; Nocceler Tet-G; Noxal; Perkacit Tetd; Perkait Tetd; Refusal; Ro-Sulfiram; Sanceler Tet; Sanceler Tet-G; Soxinol Tet; Stopaethyl; Stopethyl; Stopety; Stopetyl; Super Rodiatox; Tenurid; Tenutex; Tetidis; Tetradin; Tetradine; Tetraetil; Teturam; Teturamin; Thiocid; Thiophos; Thireranide; Tillram; Tiuram; TTS; TTS X

> <CHEMICAL_FORMULA>
C10H20N2S4

> <MOLECULAR_WEIGHT>
296.539

> <EXACT_MASS>
296.05093141

> <IUPAC_NAME>
N,N-diethyl[(diethylcarbamothioyl)disulfanyl]carbothioamide

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3

> <INCHI_KEY>
InChIKey=AUZONCFQVSMFAP-UHFFFAOYSA-N

> <SMILES>
CCN(CC)C(=S)SSC(=S)N(CC)CC

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.16

> <ALOGPS_LOGS>
-4.4

> <JCHEM_POLARIZABILITY>
31.6

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.24

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

$$$$