3D structure for 1-(4-Cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea (DB07961)

448514
  -OEChem-11191918163D

35 36  0     0  0  0  0  0  0999 V2000
   -4.2011    2.7597   -0.0399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -2.5657   -0.8152 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -0.6600    1.1918 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -0.5300   -0.9501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    1.8413   -0.6901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -0.2009   -1.3050 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7476    0.2167    1.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    0.3879   -1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.0685   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4610    1.1023    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -1.2573    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    0.5558   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3146    0.8069    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9245   -1.5526    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464   -0.5205    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -0.1141   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -1.2614   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    1.1180   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312   -0.4243   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751    0.0568    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832   -1.1756   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914    1.2036    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    0.1448    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -0.3859   -2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377    1.2886   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068    1.5993    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158   -2.5816    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109   -0.7505    2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    2.0529   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    2.6231   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -2.2253   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    2.0167   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -2.0783    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    2.1716    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -0.8677    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 19  1  0  0  0  0
  3 35  1  0  0  0  0
  4 12  2  3  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  2  0  0  0  0
  7 23  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07961

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C(\CC1=C(Cl)C=CC=C1Cl)=N/C(=S)N([H])C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H12Cl2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)

> <INCHI_KEY>
NWKJBFSBEAMDBE-UHFFFAOYSA-N

> <FORMULA>
C16H12Cl2N4S

> <MOLECULAR_WEIGHT>
363.264

> <EXACT_MASS>
362.015972508

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
35.011748504729255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1Z)-1-amino-2-(2,6-dichlorophenyl)ethylidene]-1-(4-cyanophenyl)thiourea

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.272138757666666

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.944058169898

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.460702119319574

> <JCHEM_PKA_STRONGEST_BASIC>
5.343258350390354

> <JCHEM_POLAR_SURFACE_AREA>
74.19999999999999

> <JCHEM_REFRACTIVITY>
99.18680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

$$$$

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 1-(4-Cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea (DB07961)

Structure for 1-(4-Cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea (DB07961)