Mrv0541 05041413012D          

 15 16  0  0  0  0            999 V2000
    0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.9285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  4  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4541

> <DATABASE_NAME>
t3db

> <SMILES>
OC(NC1=CN=NS1)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)

> <INCHI_KEY>
HFCYZXMHUIHAQI-UHFFFAOYSA-N

> <FORMULA>
C9H8N4OS

> <MOLECULAR_WEIGHT>
220.251

> <EXACT_MASS>
220.041881588

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.265426206583275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-phenyl-N-(1,2,3-thiadiazol-5-yl)carbamimidic acid

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
2.500845423666667

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.31942180832206

> <JCHEM_PKA_STRONGEST_BASIC>
4.823404145923338

> <JCHEM_POLAR_SURFACE_AREA>
70.4

> <JCHEM_REFRACTIVITY>
60.26579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-phenyl-N-(1,2,3-thiadiazol-5-yl)carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4541

> <NAME>
Thidiazuron

> <CAS>
51707-55-2

> <SYNONYMS>
(N-1,2,3-Thiadiazolyl-5)-N'-phenylurea; (phenylamino)-N-(1,2,3-thiadiazol-5-yl)carboxamide; N-phenyl-N'-1,2,3-thiadiazol-5-ylurea; Thidiazuron, 1-Phenyl-3-(1,2,3-thiadiazol-5-yl)urea

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

$$$$