3D structure for S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea (DB02991)

3311
  -OEChem-10051720063D

27 27  0     0  0  0  0  0  0999 V2000
   -2.5700   -0.6015   -0.8162 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -0.0569   -1.2386 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    0.0009    0.9234 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -1.7749   -0.0380 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    1.6711    0.3908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758    1.2534   -0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    0.1288    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    1.1561    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    0.9161   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771   -0.1448    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    1.4297   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    0.3688    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -0.4199   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -1.7305    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    0.9638   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -3.1603   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    1.1418   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -0.7569    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    2.0442   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    0.1509    2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184   -1.6457    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550   -1.4614    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -3.2822   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -3.4843   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -3.8352    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244    2.1191    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    0.6318   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02991

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LCMOXIFARISMOH-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCS\C(N)=N\C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)

> <INCHI_KEY>
LCMOXIFARISMOH-UHFFFAOYSA-N

> <FORMULA>
C10H11F3N2S

> <MOLECULAR_WEIGHT>
248.268

> <EXACT_MASS>
248.059503667

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.11298638918062555

> <JCHEM_AVERAGE_POLARIZABILITY>
22.820601892754542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N'-[4-(trifluoromethyl)phenyl](ethylsulfanyl)methanimidamide

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.5934360216666663

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.105095846697583

> <JCHEM_POLAR_SURFACE_AREA>
38.379999999999995

> <JCHEM_REFRACTIVITY>
62.0244

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea (DB02991)

Structure for S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea (DB02991)