3D structure for 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide (DB07004)

2823014
  -OEChem-10051720543D

36 36  0     0  0  0  0  0  0999 V2000
    5.7023   -1.9159    0.5881 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    0.9328   -0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    2.3656    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.1735    0.4057 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395   -0.2672    0.7114 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -2.0887   -0.7137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886   -1.1655   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456   -1.9290    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101   -0.8727   -1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -2.2674    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734   -0.0025   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    1.9218    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    1.5487   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    3.1523    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    2.9033   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    0.7068   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    1.5491    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -1.4262    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021   -3.3188   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796   -0.2254    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538   -1.7543   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -1.3359    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286   -2.8569    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441   -1.8136   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218   -0.3910   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4020   -2.8952    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804   -1.3590    2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200   -2.8129    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    4.1117    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    3.6321   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -0.5287    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    0.2930    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266   -1.6497   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -4.1055   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -3.1517   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -3.6083   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  3  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07004

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC#CC1=CC=C(O1)C(=O)NNC(=S)NC

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19)

> <INCHI_KEY>
CUKZXTKQBXLMDO-UHFFFAOYSA-N

> <FORMULA>
C13H17N3O2S

> <MOLECULAR_WEIGHT>
279.358

> <EXACT_MASS>
279.104147493

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7061161176530149

> <JCHEM_AVERAGE_POLARIZABILITY>
30.89070998452978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(hex-1-yn-1-yl)-N-[(methylcarbamothioyl)amino]furan-2-carboxamide

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.3156560046666668

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.32795554957421

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.619299536744378

> <JCHEM_PKA_STRONGEST_BASIC>
-3.085067976351133

> <JCHEM_POLAR_SURFACE_AREA>
66.3

> <JCHEM_REFRACTIVITY>
76.31110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide (DB07004)

Structure for 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide (DB07004)