Mrv0541 04251301032D          

  9  4  0  0  0  0            999 V2000
    0.0000    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.4287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0003    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.2858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8911    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -2.6503    0.0000 O   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
  3  5  2  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <DATABASE_ID>
T3D3877

> <DATABASE_NAME>
t3db

> <SMILES>
O.O.O.[Na+].CNC([S-])=S

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NS2.Na.3H2O/c1-3-2(4)5;;;;/h1H3,(H2,3,4,5);;3*1H2/q;+1;;;/p-1

> <INCHI_KEY>
QRQDRWKSESXODM-UHFFFAOYSA-M

> <FORMULA>
C2H10NNaO3S2

> <MOLECULAR_WEIGHT>
183.225

> <EXACT_MASS>
182.999979246

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.413418324482704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (methylcarbamothioyl)sulfanide trihydrate

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
1.0701687549999999

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.847490173036906

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0461685734102333

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
31.363999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (methylcarbamothioyl)sulfanide trihydrate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3877

> <NAME>
Metam-sodium hydrate

> <CAS>
6734-80-1

> <SYNONYMS>
Methan-sodium hydrate; Sodium methylcarbamodithioate hydrate (1:1:3); Sodium methylcarbamodithioate trihydrate

> <TYPES>
Organic Compound; Pesticide; Amine; Synthetic Compound; Fungicide

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