Mrv1652306031609442D          

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   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
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 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045839

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=CC(OC2=CC=CC=C2)=CC(C(C)C)=C1N=C(S)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)

> <INCHI_KEY>
WOWBFOBYOAGEEA-UHFFFAOYSA-N

> <FORMULA>
C23H32N2OS

> <MOLECULAR_WEIGHT>
384.58

> <EXACT_MASS>
384.223534832

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.080415843578024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-tert-butyl-N'-[4-phenoxy-2,6-bis(propan-2-yl)phenyl]carbamimidothioic acid

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
8.671519516820478

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2708415504404291

> <JCHEM_PKA_STRONGEST_BASIC>
15.0000000050765

> <JCHEM_POLAR_SURFACE_AREA>
33.620000000000005

> <JCHEM_REFRACTIVITY>
119.80449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-tert-butyl-N'-(2,6-diisopropyl-4-phenoxyphenyl)carbamimidothioic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Diafenthiuron

> <CAS>
80060-09-9

$$$$