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Showing metabocard for 1-Piperazinecarbodithioic acid (HMDB0038379)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:41:24 UTC
Update Date2023-02-21 17:26:31 UTC
HMDB IDHMDB0038379
Secondary Accession Numbers
  • HMDB38379
Metabolite Identification
Common Name1-Piperazinecarbodithioic acid
Description1-Piperazinecarbodithioic acid belongs to the class of organic compounds known as piperazines. Piperazines are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms. Based on a literature review a significant number of articles have been published on 1-Piperazinecarbodithioic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038379 (1-Piperazinecarbodithioic acid)

  Mrv0541 05061310252D          

  9  9  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
M  END
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3D MOL for HMDB0038379 (1-Piperazinecarbodithioic acid)

HMDB0038379
     RDKit          3D
1-Piperazinecarbodithioic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.0166    2.7120    0.5967 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    1.1114    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    0.2398   -0.0841 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    0.4524    0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -0.9453   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.4959   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -0.7084    0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    0.6885   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565    1.2388    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -1.1188   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618   -1.1334   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -1.5158    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299   -2.5006    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.6641   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.8005    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    0.7789   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217    1.2154   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    1.1479    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    2.2976    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0038379 (1-Piperazinecarbodithioic acid)

  Mrv0541 05061310252D          

  9  9  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038379

> <DATABASE_NAME>
hmdb

> <SMILES>
SC(=S)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)

> <INCHI_KEY>
IDIICHZCEIGXGB-UHFFFAOYSA-N

> <FORMULA>
C5H10N2S2

> <MOLECULAR_WEIGHT>
162.276

> <EXACT_MASS>
162.02853971

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.801228406136673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperazine-1-carbodithioic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.5721149507688755

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8951792540811372

> <JCHEM_PKA_STRONGEST_BASIC>
7.9259558678130055

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
46.273900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
picadex

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0038379 (1-Piperazinecarbodithioic acid)

HMDB0038379
     RDKit          3D
1-Piperazinecarbodithioic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.0166    2.7120    0.5967 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    1.1114    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    0.2398   -0.0841 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    0.4524    0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -0.9453   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.4959   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -0.7084    0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    0.6885   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565    1.2388    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -1.1188   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618   -1.1334   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -1.5158    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299   -2.5006    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.6641   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.8005    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    0.7789   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217    1.2154   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    1.1479    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    2.2976    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0038379 (1-Piperazinecarbodithioic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       2.667   4.620   0.000  0.00  0.00           S+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    7    8    9                                                  
CONECT    6    1    2                                                       
CONECT    7    3    4    5                                                  
CONECT    8    5                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0038379 (1-Piperazinecarbodithioic acid)

COMPND    HMDB0038379
HETATM    1  S1  UNL     1       2.017   2.712   0.597  1.00  0.00           S  
HETATM    2  C1  UNL     1       1.882   1.111   0.242  1.00  0.00           C  
HETATM    3  S2  UNL     1       3.416   0.240  -0.084  1.00  0.00           S  
HETATM    4  N1  UNL     1       0.621   0.452   0.196  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.596  -0.945  -0.121  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.744  -1.496  -0.432  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.850  -0.708   0.011  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.713   0.688  -0.341  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.556   1.239   0.474  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.179  -1.119  -0.273  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.262  -1.133  -0.996  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.080  -1.516   0.725  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.830  -2.501   0.036  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.866  -1.664  -1.529  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.080  -0.800   1.013  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.553   0.779  -1.419  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.622   1.215  -0.009  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.803   1.148   1.538  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.434   2.298   0.161  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5    9
CONECT    5    6   11   12
CONECT    6    7   13   14
CONECT    7    8   15
CONECT    8    9   16   17
CONECT    9   18   19
END
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SMILES for HMDB0038379 (1-Piperazinecarbodithioic acid)

SC(=S)N1CCNCC1
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INCHI for HMDB0038379 (1-Piperazinecarbodithioic acid)

InChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-PiperazinecarbodithioateGenerator
1-Piperazinedithiocarbamic acidHMDB
N-Piperazinedithioacarboxylic acidHMDB
ParvexHMDB
PHDHMDB
PicadexHMDB, MeSH
Piperazine - carbon disulfide complexHMDB
Piperazine-1-carbodithioic acidHMDB
Piperazine-1-carbodithioic acid betaineHMDB
Piperazine-1-dithiocarboxylic acidHMDB
Piperazine-carbon disulfide complexHMDB
SafersanHMDB
Piperazine-1-carbodithioateGenerator
Chemical FormulaC5H10N2S2
Average Molecular Weight162.276
Monoisotopic Molecular Weight162.02853971
IUPAC Namepiperazine-1-carbodithioic acid
Traditional Namepicadex
CAS Registry Number99-00-3
SMILES
SC(=S)N1CCNCC1
InChI Identifier
InChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)
InChI KeyIDIICHZCEIGXGB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperazines. Piperazines are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentPiperazines
Alternative Parents
Substituents
  • Piperazine
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point225 - 227 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017722
KNApSAcK IDNot Available
Chemspider ID60193
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66829
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .