Mrv1572004161621552D          

 21 20  0  0  0  0            999 V2000
    6.3493   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   -0.9355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 17  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19  5  1  0  0  0  0
 19  7  1  0  0  0  0
 20  6  1  0  0  0  0
 20  8  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM000872

> <DATABASE_NAME>
chemdb

> <SMILES>
CS\C(C)=N\OC(=O)N(C)SN(C)C(=O)O\N=C(/C)SC

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7+,12-8+

> <INCHI_KEY>
XDOTVMNBCQVZKG-MKICQXMISA-N

> <FORMULA>
C10H18N4O4S3

> <MOLECULAR_WEIGHT>
354.46

> <EXACT_MASS>
354.049018598

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.08962812158763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-[1-(methylsulfanyl)ethylidene]amino N-methyl-N-{[(3E)-3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl]sulfanyl}carbamate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.4745997616666666

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.4487059869577451

> <JCHEM_POLAR_SURFACE_AREA>
83.80000000000001

> <JCHEM_REFRACTIVITY>
84.666

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiodicarb

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1013

> <NAME>
Thiodicarb

> <CAS>
59669-26-0

> <SYNONYMS>
(3EZ,12EZ)-3,7,9,13-tetramethyl-5,11-dioxa-2,8,14-trithia-4,7,9,12-tetraazapentadeca-3,12-diene-6,10-dione; (E)-[1-(methylsulfanyl)ethylidene]amino N-methyl-N-{[(3E)-3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl]sulfanyl}carbamate; Dimethyl N,N′-[thiobis[(methylimino)carbonyloxy]]bis[ethanimidothioate]

> <TYPES>
Organic Compound; Pesticide; Ether; Carbamate; Synthetic Compound

$$$$