Mrv0541 02241205022D          

 13 12  0  0  0  0            999 V2000
   -1.6204    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1012

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)ON=C(C)SCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O2S/c1-6(13-5-3-4-8)10-12-7(11)9-2/h3,5H2,1-2H3,(H,9,11)

> <INCHI_KEY>
IWRFWZPCCDGEFJ-UHFFFAOYSA-N

> <FORMULA>
C7H11N3O2S

> <MOLECULAR_WEIGHT>
201.246

> <EXACT_MASS>
201.057197301

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.42004277273019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-[(2-cyanoethyl)sulfanyl]ethylidene}amino N-methylcarbamate

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.38884807633333285

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.941230440951276

> <JCHEM_PKA_STRONGEST_BASIC>
0.17021433832967392

> <JCHEM_POLAR_SURFACE_AREA>
74.47999999999999

> <JCHEM_REFRACTIVITY>
50.067600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1-[(2-cyanoethyl)sulfanyl]ethylidene}amino N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1012

> <NAME>
Thiocarboxime

> <CAS>
25171-63-5

> <SYNONYMS>
3-Thiapentan-2-one, 5-cyano-, O-(methylcarbamoyl)oxime; Talcord

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

$$$$