Mrv1572004191601252D          

 24 24  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 15  9  1  4  0  0  0
 15 11  2  0  0  0  0
 16 10  1  4  0  0  0
 16 12  2  0  0  0  0
 17 11  1  4  0  0  0
 17 13  2  0  0  0  0
 18 12  1  4  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 21 13  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004521

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(O)=NC(S)=NC1=CC=CC=C1N=C(S)N=C(O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)

> <INCHI_KEY>
YFNCATAIYKQPOO-UHFFFAOYSA-N

> <FORMULA>
C14H18N4O4S2

> <MOLECULAR_WEIGHT>
370.44

> <EXACT_MASS>
370.076947424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.133411961137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethoxy({[(2-{N-[ethoxy(hydroxy)methylidene]-(C-sulfanylcarbonimidoyl)amino}phenyl)thio(carbonoimidyl)]imino})methanol

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
4.994400598

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6199021739454706

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.886774369652857

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3187832182005015

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
100.35900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethoxy({[(2-{N-[ethoxy(hydroxy)methylidene]-(C-sulfanylcarbonimidoyl)amino}phenyl)thio(carbonoimidyl)]imino})methanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1,2-Phenylenebis(iminocarbonothioyl)) biscarbamic acid

> <CAS>
23564-06-9

> <SYNONYMS>
ethyl N-{[2-({[(ethoxycarbonyl)amino]methanethioyl}amino)phenyl]carbamothioyl}carbamate; Thiophanate; Thiophanate (-ethyl); Thiophanate ethyl

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