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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
Data?1677000391
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

$$$$
Download

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
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP0.94ALOGPS
logP0.57ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)1.9ChemAxon
pKa (Strongest Basic)7.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area15.27 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.27 m³·mol⁻¹ChemAxon
Polarizability16.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.06531661259
DarkChem[M-H]-126.41231661259
DeepCCS[M+H]+131.7730932474
DeepCCS[M-H]-129.34730932474
DeepCCS[M-2H]-165.55630932474
DeepCCS[M+Na]+140.61930932474
AllCCS[M+H]+132.832859911
AllCCS[M+H-H2O]+128.532859911
AllCCS[M+NH4]+136.832859911
AllCCS[M+Na]+138.032859911
AllCCS[M-H]-132.832859911
AllCCS[M+Na-2H]-135.232859911
AllCCS[M+HCOO]-137.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.99 minutes32390414
Predicted by Siyang on May 30, 20229.0017 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.48 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid293.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid599.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid319.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid78.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid204.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid52.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid274.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid313.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)823.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid638.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid42.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid831.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid202.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid207.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate655.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA520.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water237.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Piperazinecarbodithioic acidSC(=S)N1CCNCC12697.8Standard polar33892256
1-Piperazinecarbodithioic acidSC(=S)N1CCNCC11551.6Standard non polar33892256
1-Piperazinecarbodithioic acidSC(=S)N1CCNCC11879.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Piperazinecarbodithioic acid,1TMS,isomer #1C[Si](C)(C)SC(=S)N1CCNCC11715.7Semi standard non polar33892256
1-Piperazinecarbodithioic acid,1TMS,isomer #1C[Si](C)(C)SC(=S)N1CCNCC11571.7Standard non polar33892256
1-Piperazinecarbodithioic acid,1TMS,isomer #2C[Si](C)(C)N1CCN(C(=S)S)CC11832.0Semi standard non polar33892256
1-Piperazinecarbodithioic acid,1TMS,isomer #2C[Si](C)(C)N1CCN(C(=S)S)CC11605.7Standard non polar33892256
1-Piperazinecarbodithioic acid,2TMS,isomer #1C[Si](C)(C)SC(=S)N1CCN([Si](C)(C)C)CC11847.1Semi standard non polar33892256
1-Piperazinecarbodithioic acid,2TMS,isomer #1C[Si](C)(C)SC(=S)N1CCN([Si](C)(C)C)CC11789.2Standard non polar33892256
1-Piperazinecarbodithioic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=S)N1CCNCC11955.9Semi standard non polar33892256
1-Piperazinecarbodithioic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=S)N1CCNCC11825.4Standard non polar33892256
1-Piperazinecarbodithioic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCN(C(=S)S)CC12050.5Semi standard non polar33892256
1-Piperazinecarbodithioic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCN(C(=S)S)CC11862.1Standard non polar33892256
1-Piperazinecarbodithioic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=S)N1CCN([Si](C)(C)C(C)(C)C)CC12320.2Semi standard non polar33892256
1-Piperazinecarbodithioic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=S)N1CCN([Si](C)(C)C(C)(C)C)CC12262.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Piperazinecarbodithioic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-005l-9200000000-134fdf6f2f59839e2f802017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Piperazinecarbodithioic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperazinecarbodithioic acid 10V, Positive-QTOFsplash10-03di-3900000000-8eb29280f0a4369694b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperazinecarbodithioic acid 20V, Positive-QTOFsplash10-01ti-8900000000-e163ea5cb78e44b467a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperazinecarbodithioic acid 40V, Positive-QTOFsplash10-0006-9000000000-d23976338608e52442e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperazinecarbodithioic acid 10V, Negative-QTOFsplash10-03dr-6900000000-6f5233622cd2ed4402c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperazinecarbodithioic acid 20V, Negative-QTOFsplash10-000i-9200000000-a69a51e3f49e9e6251172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperazinecarbodithioic acid 40V, Negative-QTOFsplash10-002u-9100000000-dacf4ef8e0366c3d426b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperazinecarbodithioic acid 10V, Negative-QTOFsplash10-03di-0900000000-27a1c234e84ad6333e0f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperazinecarbodithioic acid 20V, Negative-QTOFsplash10-01t9-1900000000-17fa1338e561086cc6aa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperazinecarbodithioic acid 40V, Negative-QTOFsplash10-004i-9000000000-a1921eba717a373001e82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperazinecarbodithioic acid 10V, Positive-QTOFsplash10-004i-0900000000-074163b969a58de440b52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperazinecarbodithioic acid 20V, Positive-QTOFsplash10-004i-2900000000-b342d0a9ceb3399913302021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperazinecarbodithioic acid 40V, Positive-QTOFsplash10-004r-9000000000-a9b4f8ed9e19dfce50502021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .