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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:07:39 UTC

Update Date

2021-09-26 23:04:44 UTC

HMDB ID

HMDB0252270

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide

Description

N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Based on a literature review a small amount of articles have been published on N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0252270
     RDKit          3D
N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide
 40 42  0  0  0  0  0  0  0  0999 V2000
    0.6915   -5.5149   -0.2456 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -4.2845   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257   -4.1372   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -2.8740   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.7231    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -0.4603    0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    0.5236   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    1.8881   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    2.0615    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    0.6847    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.1065    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -1.8561   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -0.7046    0.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -0.4996   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -1.6999   -0.3200 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    0.8603    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404    1.2354    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    2.5125    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    3.3814    0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    3.0581   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    1.7758   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -3.1209   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -5.0278   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -2.8369    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    0.5452   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549    0.3720   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    2.6649   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    2.0014    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    2.6380    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    2.5093   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915    0.6936    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    0.2316   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105    0.5728    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -0.9620    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.2078    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    0.5589    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328    2.8184    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    3.7883   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    1.5360   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -3.3111   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12 22  2  0
 22  2  1  0
 11  6  1  0
 21 16  1  0
  3 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

  Mrv1652309112112072D          

 22 24  0  0  0  0            999 V2000
    3.5724   -2.8875    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252270

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC(NC(=S)C2=CC=NC=C2)=C(C=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN3S/c18-14-4-5-16(21-10-2-1-3-11-21)15(12-14)20-17(22)13-6-8-19-9-7-13/h4-9,12H,1-3,10-11H2,(H,20,22)

> <INCHI_KEY>
VRKZHYSJZOUICG-UHFFFAOYSA-N

> <FORMULA>
C17H18FN3S

> <MOLECULAR_WEIGHT>
315.41

> <EXACT_MASS>
315.120546929

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.17321573980759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-fluoro-2-(piperidin-1-yl)phenyl]pyridine-4-carbothioamide

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.838439705666666

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.942190893657154

> <JCHEM_PKA_STRONGEST_BASIC>
4.0150320313819154

> <JCHEM_POLAR_SURFACE_AREA>
28.16

> <JCHEM_REFRACTIVITY>
94.21249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[5-fluoro-2-(piperidin-1-yl)phenyl]pyridine-4-carbothioamide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252270
     RDKit          3D
N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide
 40 42  0  0  0  0  0  0  0  0999 V2000
    0.6915   -5.5149   -0.2456 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -4.2845   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257   -4.1372   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -2.8740   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.7231    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -0.4603    0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    0.5236   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    1.8881   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    2.0615    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    0.6847    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.1065    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -1.8561   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -0.7046    0.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -0.4996   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -1.6999   -0.3200 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    0.8603    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404    1.2354    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    2.5125    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    3.3814    0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    3.0581   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    1.7758   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -3.1209   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -5.0278   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -2.8369    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    0.5452   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549    0.3720   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    2.6649   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    2.0014    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    2.6380    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    2.5093   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915    0.6936    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    0.2316   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105    0.5728    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -0.9620    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.2078    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    0.5589    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328    2.8184    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    3.7883   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    1.5360   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -3.3111   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12 22  2  0
 22  2  1  0
 11  6  1  0
 21 16  1  0
  3 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  F   UNK     0       6.668   3.850   0.000  0.00  0.00           F+0
HETATM   14  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      10.669   1.540   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0252270
HETATM    1  F1  UNL     1       0.692  -5.515  -0.246  1.00  0.00           F  
HETATM    2  C1  UNL     1       0.131  -4.285  -0.159  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.226  -4.137  -0.110  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.769  -2.874  -0.023  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.011  -1.723   0.018  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.662  -0.460   0.084  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.677   0.524  -0.973  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.784   1.888  -0.291  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.099   2.061   0.438  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.598   0.685   0.815  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.373  -0.107   1.294  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.383  -1.856  -0.030  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.158  -0.705   0.042  1.00  0.00           N  
HETATM   14  C11 UNL     1       2.538  -0.500  -0.058  1.00  0.00           C  
HETATM   15  S1  UNL     1       3.600  -1.700  -0.320  1.00  0.00           S  
HETATM   16  C12 UNL     1       3.121   0.860   0.063  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.840   1.235   1.168  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.373   2.513   1.253  1.00  0.00           C  
HETATM   19  N3  UNL     1       4.183   3.381   0.252  1.00  0.00           N  
HETATM   20  C15 UNL     1       3.489   3.058  -0.844  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.947   1.776  -0.943  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.906  -3.121  -0.117  1.00  0.00           C  
HETATM   23  H1  UNL     1      -1.843  -5.028  -0.141  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.861  -2.837   0.012  1.00  0.00           H  
HETATM   25  H3  UNL     1      -0.806   0.545  -1.620  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.555   0.372  -1.653  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.716   2.665  -1.078  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.943   2.001   0.387  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.983   2.638   1.382  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.875   2.509  -0.218  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.392   0.694   1.565  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.019   0.232  -0.107  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.710   0.573   1.893  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.736  -0.962   1.864  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.612   0.208   0.219  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.006   0.559   1.981  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.933   2.818   2.102  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.361   3.788  -1.625  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.397   1.536  -1.821  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.966  -3.311  -0.155  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   22
CONECT    3    4   23
CONECT    4    5    5   24
CONECT    5    6   12
CONECT    6    7   11
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   33   34
CONECT   12   13   22   22
CONECT   13   14   35
CONECT   14   15   15   16
CONECT   16   17   17   21
CONECT   17   18   36
CONECT   18   19   19   37
CONECT   19   20
CONECT   20   21   21   38
CONECT   21   39
CONECT   22   40
END

HMDB0252270
     RDKit          3D
N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide
 40 42  0  0  0  0  0  0  0  0999 V2000
    0.6915   -5.5149   -0.2456 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -4.2845   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257   -4.1372   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -2.8740   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.7231    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -0.4603    0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    0.5236   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    1.8881   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    2.0615    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    0.6847    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -0.1065    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -1.8561   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -0.7046    0.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -0.4996   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -1.6999   -0.3200 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    0.8603    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404    1.2354    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    2.5125    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    3.3814    0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    3.0581   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    1.7758   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -3.1209   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -5.0278   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -2.8369    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    0.5452   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549    0.3720   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    2.6649   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    2.0014    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    2.6380    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    2.5093   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915    0.6936    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    0.2316   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105    0.5728    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -0.9620    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.2078    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    0.5589    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328    2.8184    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    3.7883   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    1.5360   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -3.3111   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12 22  2  0
 22  2  1  0
 11  6  1  0
 21 16  1  0
  3 23  1  0
  4 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(5-Fluoro-2-(1-piperidinyl)phenyl)-4-pyridinecarbothioamide	HMDB

Chemical Formula

C₁₇H₁₈FN₃S

Average Molecular Weight

315.41

Monoisotopic Molecular Weight

315.120546929

IUPAC Name

N-[5-fluoro-2-(piperidin-1-yl)phenyl]pyridine-4-carbothioamide

Traditional Name

N-[5-fluoro-2-(piperidin-1-yl)phenyl]pyridine-4-carbothioamide

CAS Registry Number

Not Available

SMILES

FC1=CC(NC(=S)C2=CC=NC=C2)=C(C=C1)N1CCCCC1

InChI Identifier

InChI=1S/C17H18FN3S/c18-14-4-5-16(21-10-2-1-3-11-21)15(12-14)20-17(22)13-6-8-19-9-7-13/h4-9,12H,1-3,10-11H2,(H,20,22)

InChI Key

VRKZHYSJZOUICG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Thioamide
Tertiary amine
Azacycle
Thiocarboxylic acid amide
Organosulfur compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organic nitrogen compound
Thiocarbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.47	ALOGPS
logP	3.84	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.94	ChemAxon
pKa (Strongest Basic)	4.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	28.16 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.21 m³·mol⁻¹	ChemAxon
Polarizability	33.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	171.736	30932474
DeepCCS	[M-H]-	169.378	30932474
DeepCCS	[M-2H]-	202.643	30932474
DeepCCS	[M+Na]+	177.871	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide	FC1=CC(NC(=S)C2=CC=NC=C2)=C(C=C1)N1CCCCC1	3944.3	Standard polar	33892256
N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide	FC1=CC(NC(=S)C2=CC=NC=C2)=C(C=C1)N1CCCCC1	2533.3	Standard non polar	33892256
N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide	FC1=CC(NC(=S)C2=CC=NC=C2)=C(C=C1)N1CCCCC1	2753.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide,1TMS,isomer #1	C[Si](C)(C)N(C(=S)C1=CC=NC=C1)C1=CC(F)=CC=C1N1CCCCC1	2587.5	Semi standard non polar	33892256
N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide,1TMS,isomer #1	C[Si](C)(C)N(C(=S)C1=CC=NC=C1)C1=CC(F)=CC=C1N1CCCCC1	2399.0	Standard non polar	33892256
N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide,1TMS,isomer #1	C[Si](C)(C)N(C(=S)C1=CC=NC=C1)C1=CC(F)=CC=C1N1CCCCC1	3304.6	Standard polar	33892256
N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)C1=CC=NC=C1)C1=CC(F)=CC=C1N1CCCCC1	2790.2	Semi standard non polar	33892256
N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)C1=CC=NC=C1)C1=CC(F)=CC=C1N1CCCCC1	2617.1	Standard non polar	33892256
N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)C1=CC=NC=C1)C1=CC(F)=CC=C1N1CCCCC1	3409.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-008i-1591000000-4afeb0c498e6bf655222	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide 10V, Positive-QTOF	splash10-014i-0009000000-a75fc305dea781216534	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide 20V, Positive-QTOF	splash10-014i-0009000000-d8c841680f79dad51475	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide 40V, Positive-QTOF	splash10-00di-1941000000-99f5ec7c0640c8e68aa6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide 10V, Negative-QTOF	splash10-03di-1009000000-a4fa4973d716d023520f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide 20V, Negative-QTOF	splash10-03e9-2298000000-6e068eddfa66673db4ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide 40V, Negative-QTOF	splash10-03di-4594000000-640aa2ff95cb8cda4d47	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35293714

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25186688

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide (HMDB0252270)

MOL for HMDB0252270 (N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide)

3D MOL for HMDB0252270 (N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide)

3D SDF for HMDB0252270 (N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide)

3D-SDF for HMDB0252270 (N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide)

PDB for HMDB0252270 (N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide)

3D PDB for HMDB0252270 (N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide)

SMILES for HMDB0252270 (N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide)

INCHI for HMDB0252270 (N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide)

Structure for HMDB0252270 (N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide)

3D Structure for HMDB0252270 (N-(5-Fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra