Mrv0541 09271209412D          
 
 15 15  0  0  0  0            999 V2000
   13.1527  -10.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3971  -11.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2220  -11.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4875  -10.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8266  -10.2402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1935  -10.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9081  -10.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6225  -10.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3370  -10.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3800  -10.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7655  -10.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2159   -9.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5831  -10.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1876   -9.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9081  -11.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3928

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)

> <INCHI_KEY>
HBPDKDSFLXWOAE-UHFFFAOYSA-N

> <FORMULA>
C9H16N4OS

> <MOLECULAR_WEIGHT>
228.315

> <EXACT_MASS>
228.104481844

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.50646508152338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.3470500299999997

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.655569034790247

> <JCHEM_PKA_STRONGEST_BASIC>
-0.31561395838366757

> <JCHEM_POLAR_SURFACE_AREA>
58.120000000000005

> <JCHEM_REFRACTIVITY>
60.5579

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tebuthiuron

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3928

> <NAME>
Tebuthiuron

> <CAS>
34014-18-1

> <SYNONYMS>
1,3-Dimethyl-1-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]urea; 1-(5-(tert-Butyl)-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea; 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea; Brulan; Brush bullet; Bushwacker; Graslan; N-(5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-yl)-N,N'-dimethylurea; N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N,N'-dimethylurea; N-[5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-yl]-N,N'-dimethylurea; N-[5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-yl]-NN'-dimethylurea; N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]-N-methyl(methylamino)carboxamide; Perflan; Perfmid; Preflan; Prefmid; Spike; Tebulan; Tiurolan

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

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