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Showing metabocard for Thiosemicarbazide (HMDB0259032)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:56:22 UTC
Update Date2021-09-26 23:16:19 UTC
HMDB IDHMDB0259032
Secondary Accession NumbersNone
Metabolite Identification
Common NameThiosemicarbazide
Descriptionhydrazinecarbothioamide, also known as 1-aminothiourea or 2-thiosemicarbazide, belongs to the class of organic compounds known as thiosemicarbazides. Thiosemicarbazides are compounds containing a derivative of thiosemicarbazide with the general structure R1N(R2)N(R3)C(=S)N(R4)R5 (R1-R5=H, alkyl, aryl) where the ketone group has carbonyl group has been replaced with a thiocarbonyl group. Based on a literature review a significant number of articles have been published on hydrazinecarbothioamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiosemicarbazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiosemicarbazide 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259032 (Thiosemicarbazide)


  Mrv0541 05041412182D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
M  END
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3D MOL for HMDB0259032 (Thiosemicarbazide)

HMDB0259032
     RDKit          3D
Thiosemicarbazide
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2760   -1.1159    0.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.2264   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    1.1146   -0.8462 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676   -0.2755   -0.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    0.5822    0.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -1.8670    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    2.0041    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -0.9494   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    0.4125    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    0.3208   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
M  END
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3D SDF for HMDB0259032 (Thiosemicarbazide)


  Mrv0541 05041412182D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259032

> <DATABASE_NAME>
hmdb

> <SMILES>
NNC(S)=N

> <INCHI_IDENTIFIER>
InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)

> <INCHI_KEY>
BRWIZMBXBAOCCF-UHFFFAOYSA-N

> <FORMULA>
CH5N3S

> <MOLECULAR_WEIGHT>
91.136

> <EXACT_MASS>
91.020417865

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.446640127483203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-aminocarbamimidothioic acid

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
0.4363595368570685

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0009549781593758

> <JCHEM_PKA_STRONGEST_BASIC>
14.763162598744096

> <JCHEM_POLAR_SURFACE_AREA>
61.900000000000006

> <JCHEM_REFRACTIVITY>
45.305200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-aminocarbamimidothioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0259032 (Thiosemicarbazide)

HMDB0259032
     RDKit          3D
Thiosemicarbazide
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2760   -1.1159    0.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.2264   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    1.1146   -0.8462 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5676   -0.2755   -0.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    0.5822    0.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -1.8670    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    2.0041    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -0.9494   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    0.4125    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    0.3208   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  3  7  1  0
  4  8  1  0
  5  9  1  0
  5 10  1  0
M  END
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PDB for HMDB0259032 (Thiosemicarbazide)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    4    5                                                  
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    1    3                                                       
CONECT    5    1                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0259032 (Thiosemicarbazide)

COMPND    HMDB0259032
HETATM    1  N1  UNL     1       1.276  -1.116   0.611  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.798  -0.226  -0.170  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.763   1.115  -0.846  1.00  0.00           S  
HETATM    4  N2  UNL     1      -0.568  -0.275  -0.540  1.00  0.00           N  
HETATM    5  N3  UNL     1      -1.450   0.582   0.109  1.00  0.00           N  
HETATM    6  H1  UNL     1       0.657  -1.867   0.967  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.103   2.004   0.190  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.835  -0.949  -1.276  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.334   0.412   1.146  1.00  0.00           H  
HETATM   10  H5  UNL     1      -2.412   0.321  -0.191  1.00  0.00           H  
CONECT    1    2    2    6
CONECT    2    3    4
CONECT    3    7
CONECT    4    5    8
CONECT    5    9   10
END
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SMILES for HMDB0259032 (Thiosemicarbazide)

NNC(S)=N
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INCHI for HMDB0259032 (Thiosemicarbazide)

InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Amino-2-thioureaChEBI
1-AminothioureaChEBI
2-ThiosemicarbazideChEBI
Aminothio-ureaChEBI
AminothioureaChEBI
IsothiosemicarbazideChEBI
N-AminothioureaChEBI
Thiocarbamoyl hydrazideChEBI
ThiocarbamoylhydrazineChEBI
ThiocarbamylhydrazineChEBI
ThiosemicarbazideChEBI
HydrazinecarbothioamideChEMBL
Thiosemicarbazide monohydrochlorideMeSH
Thiosemicarbazide hydrochlorideMeSH
N-AminocarbamimidothioateGenerator
Chemical FormulaCH5N3S
Average Molecular Weight91.136
Monoisotopic Molecular Weight91.020417865
IUPAC NameN-aminocarbamimidothioic acid
Traditional NameN-aminocarbamimidothioic acid
CAS Registry NumberNot Available
SMILES
NNC(S)=N
InChI Identifier
InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)
InChI KeyBRWIZMBXBAOCCF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiosemicarbazides. Thiosemicarbazides are compounds containing a derivative of thiosemicarbazide with the general structure R1N(R2)N(R3)C(=S)N(R4)R5 (R1-R5=H, alkyl, aryl) where the ketone group has carbonyl group has been replaced with a thiocarbonyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassHydrazines and derivatives
Direct ParentThiosemicarbazides
Alternative Parents
Substituents
  • Thiosemicarbazide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.54ALOGPS
logP0.44ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1ChemAxon
pKa (Strongest Basic)14.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area61.9 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.31 m³·mol⁻¹ChemAxon
Polarizability8.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+121.95930932474
DeepCCS[M-H]-120.06430932474
DeepCCS[M-2H]-155.39730932474
DeepCCS[M+Na]+129.5430932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+123.332859911
AllCCS[M+NH4]+131.632859911
AllCCS[M+Na]+132.732859911
AllCCS[M-H]-134.232859911
AllCCS[M+Na-2H]-139.932859911
AllCCS[M+HCOO]-146.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ThiosemicarbazideNNC(S)=N2193.8Standard polar33892256
ThiosemicarbazideNNC(S)=N1251.8Standard non polar33892256
ThiosemicarbazideNNC(S)=N1722.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thiosemicarbazide,1TMS,isomer #1C[Si](C)(C)SC(=N)NN1533.8Semi standard non polar33892256
Thiosemicarbazide,1TMS,isomer #1C[Si](C)(C)SC(=N)NN1161.6Standard non polar33892256
Thiosemicarbazide,1TMS,isomer #1C[Si](C)(C)SC(=N)NN2728.6Standard polar33892256
Thiosemicarbazide,1TMS,isomer #2C[Si](C)(C)NNC(=N)S1578.3Semi standard non polar33892256
Thiosemicarbazide,1TMS,isomer #2C[Si](C)(C)NNC(=N)S1133.9Standard non polar33892256
Thiosemicarbazide,1TMS,isomer #2C[Si](C)(C)NNC(=N)S2106.7Standard polar33892256
Thiosemicarbazide,1TMS,isomer #3C[Si](C)(C)N(N)C(=N)S1521.9Semi standard non polar33892256
Thiosemicarbazide,1TMS,isomer #3C[Si](C)(C)N(N)C(=N)S1175.3Standard non polar33892256
Thiosemicarbazide,1TMS,isomer #3C[Si](C)(C)N(N)C(=N)S2329.0Standard polar33892256
Thiosemicarbazide,1TMS,isomer #4C[Si](C)(C)N=C(S)NN1489.6Semi standard non polar33892256
Thiosemicarbazide,1TMS,isomer #4C[Si](C)(C)N=C(S)NN1205.5Standard non polar33892256
Thiosemicarbazide,1TMS,isomer #4C[Si](C)(C)N=C(S)NN2011.2Standard polar33892256
Thiosemicarbazide,2TMS,isomer #1C[Si](C)(C)NNC(=N)S[Si](C)(C)C1625.0Semi standard non polar33892256
Thiosemicarbazide,2TMS,isomer #1C[Si](C)(C)NNC(=N)S[Si](C)(C)C1288.8Standard non polar33892256
Thiosemicarbazide,2TMS,isomer #1C[Si](C)(C)NNC(=N)S[Si](C)(C)C2412.9Standard polar33892256
Thiosemicarbazide,2TMS,isomer #2C[Si](C)(C)N=C(NN)S[Si](C)(C)C1540.7Semi standard non polar33892256
Thiosemicarbazide,2TMS,isomer #2C[Si](C)(C)N=C(NN)S[Si](C)(C)C1309.8Standard non polar33892256
Thiosemicarbazide,2TMS,isomer #2C[Si](C)(C)N=C(NN)S[Si](C)(C)C2396.6Standard polar33892256
Thiosemicarbazide,2TMS,isomer #3C[Si](C)(C)SC(=N)N(N)[Si](C)(C)C1545.2Semi standard non polar33892256
Thiosemicarbazide,2TMS,isomer #3C[Si](C)(C)SC(=N)N(N)[Si](C)(C)C1338.3Standard non polar33892256
Thiosemicarbazide,2TMS,isomer #3C[Si](C)(C)SC(=N)N(N)[Si](C)(C)C2549.4Standard polar33892256
Thiosemicarbazide,2TMS,isomer #4C[Si](C)(C)N(NC(=N)S)[Si](C)(C)C1560.5Semi standard non polar33892256
Thiosemicarbazide,2TMS,isomer #4C[Si](C)(C)N(NC(=N)S)[Si](C)(C)C1271.4Standard non polar33892256
Thiosemicarbazide,2TMS,isomer #4C[Si](C)(C)N(NC(=N)S)[Si](C)(C)C1946.9Standard polar33892256
Thiosemicarbazide,2TMS,isomer #5C[Si](C)(C)NN(C(=N)S)[Si](C)(C)C1566.0Semi standard non polar33892256
Thiosemicarbazide,2TMS,isomer #5C[Si](C)(C)NN(C(=N)S)[Si](C)(C)C1295.1Standard non polar33892256
Thiosemicarbazide,2TMS,isomer #5C[Si](C)(C)NN(C(=N)S)[Si](C)(C)C1782.3Standard polar33892256
Thiosemicarbazide,2TMS,isomer #6C[Si](C)(C)N=C(S)NN[Si](C)(C)C1601.8Semi standard non polar33892256
Thiosemicarbazide,2TMS,isomer #6C[Si](C)(C)N=C(S)NN[Si](C)(C)C1246.8Standard non polar33892256
Thiosemicarbazide,2TMS,isomer #6C[Si](C)(C)N=C(S)NN[Si](C)(C)C1758.0Standard polar33892256
Thiosemicarbazide,2TMS,isomer #7C[Si](C)(C)N=C(S)N(N)[Si](C)(C)C1537.4Semi standard non polar33892256
Thiosemicarbazide,2TMS,isomer #7C[Si](C)(C)N=C(S)N(N)[Si](C)(C)C1285.3Standard non polar33892256
Thiosemicarbazide,2TMS,isomer #7C[Si](C)(C)N=C(S)N(N)[Si](C)(C)C2064.8Standard polar33892256
Thiosemicarbazide,3TMS,isomer #1C[Si](C)(C)SC(=N)NN([Si](C)(C)C)[Si](C)(C)C1624.0Semi standard non polar33892256
Thiosemicarbazide,3TMS,isomer #1C[Si](C)(C)SC(=N)NN([Si](C)(C)C)[Si](C)(C)C1466.8Standard non polar33892256
Thiosemicarbazide,3TMS,isomer #1C[Si](C)(C)SC(=N)NN([Si](C)(C)C)[Si](C)(C)C2099.0Standard polar33892256
Thiosemicarbazide,3TMS,isomer #2C[Si](C)(C)NN(C(=N)S[Si](C)(C)C)[Si](C)(C)C1588.8Semi standard non polar33892256
Thiosemicarbazide,3TMS,isomer #2C[Si](C)(C)NN(C(=N)S[Si](C)(C)C)[Si](C)(C)C1417.5Standard non polar33892256
Thiosemicarbazide,3TMS,isomer #2C[Si](C)(C)NN(C(=N)S[Si](C)(C)C)[Si](C)(C)C2072.7Standard polar33892256
Thiosemicarbazide,3TMS,isomer #3C[Si](C)(C)N=C(NN[Si](C)(C)C)S[Si](C)(C)C1608.7Semi standard non polar33892256
Thiosemicarbazide,3TMS,isomer #3C[Si](C)(C)N=C(NN[Si](C)(C)C)S[Si](C)(C)C1299.5Standard non polar33892256
Thiosemicarbazide,3TMS,isomer #3C[Si](C)(C)N=C(NN[Si](C)(C)C)S[Si](C)(C)C2166.1Standard polar33892256
Thiosemicarbazide,3TMS,isomer #4C[Si](C)(C)N=C(S[Si](C)(C)C)N(N)[Si](C)(C)C1539.6Semi standard non polar33892256
Thiosemicarbazide,3TMS,isomer #4C[Si](C)(C)N=C(S[Si](C)(C)C)N(N)[Si](C)(C)C1403.9Standard non polar33892256
Thiosemicarbazide,3TMS,isomer #4C[Si](C)(C)N=C(S[Si](C)(C)C)N(N)[Si](C)(C)C2415.3Standard polar33892256
Thiosemicarbazide,3TMS,isomer #5C[Si](C)(C)N(C(=N)S)N([Si](C)(C)C)[Si](C)(C)C1601.9Semi standard non polar33892256
Thiosemicarbazide,3TMS,isomer #5C[Si](C)(C)N(C(=N)S)N([Si](C)(C)C)[Si](C)(C)C1449.6Standard non polar33892256
Thiosemicarbazide,3TMS,isomer #5C[Si](C)(C)N(C(=N)S)N([Si](C)(C)C)[Si](C)(C)C1762.2Standard polar33892256
Thiosemicarbazide,3TMS,isomer #6C[Si](C)(C)N=C(S)NN([Si](C)(C)C)[Si](C)(C)C1634.0Semi standard non polar33892256
Thiosemicarbazide,3TMS,isomer #6C[Si](C)(C)N=C(S)NN([Si](C)(C)C)[Si](C)(C)C1414.8Standard non polar33892256
Thiosemicarbazide,3TMS,isomer #6C[Si](C)(C)N=C(S)NN([Si](C)(C)C)[Si](C)(C)C1759.0Standard polar33892256
Thiosemicarbazide,3TMS,isomer #7C[Si](C)(C)N=C(S)N(N[Si](C)(C)C)[Si](C)(C)C1583.6Semi standard non polar33892256
Thiosemicarbazide,3TMS,isomer #7C[Si](C)(C)N=C(S)N(N[Si](C)(C)C)[Si](C)(C)C1319.3Standard non polar33892256
Thiosemicarbazide,3TMS,isomer #7C[Si](C)(C)N=C(S)N(N[Si](C)(C)C)[Si](C)(C)C1714.0Standard polar33892256
Thiosemicarbazide,4TMS,isomer #1C[Si](C)(C)N=C(NN([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C1639.5Semi standard non polar33892256
Thiosemicarbazide,4TMS,isomer #1C[Si](C)(C)N=C(NN([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C1452.9Standard non polar33892256
Thiosemicarbazide,4TMS,isomer #1C[Si](C)(C)N=C(NN([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C1938.8Standard polar33892256
Thiosemicarbazide,4TMS,isomer #2C[Si](C)(C)SC(=N)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1637.3Semi standard non polar33892256
Thiosemicarbazide,4TMS,isomer #2C[Si](C)(C)SC(=N)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1589.4Standard non polar33892256
Thiosemicarbazide,4TMS,isomer #2C[Si](C)(C)SC(=N)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1867.4Standard polar33892256
Thiosemicarbazide,4TMS,isomer #3C[Si](C)(C)N=C(S[Si](C)(C)C)N(N[Si](C)(C)C)[Si](C)(C)C1587.6Semi standard non polar33892256
Thiosemicarbazide,4TMS,isomer #3C[Si](C)(C)N=C(S[Si](C)(C)C)N(N[Si](C)(C)C)[Si](C)(C)C1427.2Standard non polar33892256
Thiosemicarbazide,4TMS,isomer #3C[Si](C)(C)N=C(S[Si](C)(C)C)N(N[Si](C)(C)C)[Si](C)(C)C1797.1Standard polar33892256
Thiosemicarbazide,4TMS,isomer #4C[Si](C)(C)N=C(S)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1624.4Semi standard non polar33892256
Thiosemicarbazide,4TMS,isomer #4C[Si](C)(C)N=C(S)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1513.3Standard non polar33892256
Thiosemicarbazide,4TMS,isomer #4C[Si](C)(C)N=C(S)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1789.9Standard polar33892256
Thiosemicarbazide,5TMS,isomer #1C[Si](C)(C)N=C(S[Si](C)(C)C)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1685.6Semi standard non polar33892256
Thiosemicarbazide,5TMS,isomer #1C[Si](C)(C)N=C(S[Si](C)(C)C)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1591.2Standard non polar33892256
Thiosemicarbazide,5TMS,isomer #1C[Si](C)(C)N=C(S[Si](C)(C)C)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1640.8Standard polar33892256
Thiosemicarbazide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=N)NN1748.0Semi standard non polar33892256
Thiosemicarbazide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=N)NN1377.5Standard non polar33892256
Thiosemicarbazide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=N)NN2924.5Standard polar33892256
Thiosemicarbazide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NNC(=N)S1822.0Semi standard non polar33892256
Thiosemicarbazide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NNC(=N)S1262.2Standard non polar33892256
Thiosemicarbazide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NNC(=N)S2292.5Standard polar33892256
Thiosemicarbazide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(N)C(=N)S1694.1Semi standard non polar33892256
Thiosemicarbazide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(N)C(=N)S1355.3Standard non polar33892256
Thiosemicarbazide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(N)C(=N)S2448.0Standard polar33892256
Thiosemicarbazide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(S)NN1698.3Semi standard non polar33892256
Thiosemicarbazide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(S)NN1394.3Standard non polar33892256
Thiosemicarbazide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(S)NN2234.1Standard polar33892256
Thiosemicarbazide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(=N)S[Si](C)(C)C(C)(C)C2101.2Semi standard non polar33892256
Thiosemicarbazide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(=N)S[Si](C)(C)C(C)(C)C1707.7Standard non polar33892256
Thiosemicarbazide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(=N)S[Si](C)(C)C(C)(C)C2450.2Standard polar33892256
Thiosemicarbazide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NN)S[Si](C)(C)C(C)(C)C1976.5Semi standard non polar33892256
Thiosemicarbazide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NN)S[Si](C)(C)C(C)(C)C1698.5Standard non polar33892256
Thiosemicarbazide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NN)S[Si](C)(C)C(C)(C)C2495.1Standard polar33892256
Thiosemicarbazide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)SC(=N)N(N)[Si](C)(C)C(C)(C)C1980.0Semi standard non polar33892256
Thiosemicarbazide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)SC(=N)N(N)[Si](C)(C)C(C)(C)C1753.0Standard non polar33892256
Thiosemicarbazide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)SC(=N)N(N)[Si](C)(C)C(C)(C)C2663.7Standard polar33892256
Thiosemicarbazide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(NC(=N)S)[Si](C)(C)C(C)(C)C2005.5Semi standard non polar33892256
Thiosemicarbazide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(NC(=N)S)[Si](C)(C)C(C)(C)C1627.0Standard non polar33892256
Thiosemicarbazide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(NC(=N)S)[Si](C)(C)C(C)(C)C2030.0Standard polar33892256
Thiosemicarbazide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NN(C(=N)S)[Si](C)(C)C(C)(C)C2026.3Semi standard non polar33892256
Thiosemicarbazide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NN(C(=N)S)[Si](C)(C)C(C)(C)C1674.3Standard non polar33892256
Thiosemicarbazide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NN(C(=N)S)[Si](C)(C)C(C)(C)C1986.1Standard polar33892256
Thiosemicarbazide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(S)NN[Si](C)(C)C(C)(C)C2011.1Semi standard non polar33892256
Thiosemicarbazide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(S)NN[Si](C)(C)C(C)(C)C1615.4Standard non polar33892256
Thiosemicarbazide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(S)NN[Si](C)(C)C(C)(C)C2006.2Standard polar33892256
Thiosemicarbazide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(S)N(N)[Si](C)(C)C(C)(C)C1940.4Semi standard non polar33892256
Thiosemicarbazide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(S)N(N)[Si](C)(C)C(C)(C)C1694.4Standard non polar33892256
Thiosemicarbazide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(S)N(N)[Si](C)(C)C(C)(C)C2262.6Standard polar33892256
Thiosemicarbazide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=N)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2260.3Semi standard non polar33892256
Thiosemicarbazide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=N)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2088.9Standard non polar33892256
Thiosemicarbazide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=N)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2262.9Standard polar33892256
Thiosemicarbazide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C(=N)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2268.2Semi standard non polar33892256
Thiosemicarbazide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C(=N)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2065.9Standard non polar33892256
Thiosemicarbazide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C(=N)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2264.5Standard polar33892256
Thiosemicarbazide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(NN[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2220.6Semi standard non polar33892256
Thiosemicarbazide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(NN[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C1843.9Standard non polar33892256
Thiosemicarbazide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(NN[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2255.6Standard polar33892256
Thiosemicarbazide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(N)[Si](C)(C)C(C)(C)C2167.8Semi standard non polar33892256
Thiosemicarbazide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(N)[Si](C)(C)C(C)(C)C1943.3Standard non polar33892256
Thiosemicarbazide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(N)[Si](C)(C)C(C)(C)C2595.8Standard polar33892256
Thiosemicarbazide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=N)S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2220.6Semi standard non polar33892256
Thiosemicarbazide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=N)S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2090.5Standard non polar33892256
Thiosemicarbazide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=N)S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2086.8Standard polar33892256
Thiosemicarbazide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(S)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2244.7Semi standard non polar33892256
Thiosemicarbazide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(S)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1990.6Standard non polar33892256
Thiosemicarbazide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(S)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2119.4Standard polar33892256
Thiosemicarbazide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(S)N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2229.7Semi standard non polar33892256
Thiosemicarbazide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(S)N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1955.6Standard non polar33892256
Thiosemicarbazide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(S)N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2122.6Standard polar33892256
Thiosemicarbazide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2426.9Semi standard non polar33892256
Thiosemicarbazide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2178.3Standard non polar33892256
Thiosemicarbazide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2251.2Standard polar33892256
Thiosemicarbazide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(=N)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2472.5Semi standard non polar33892256
Thiosemicarbazide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(=N)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2387.1Standard non polar33892256
Thiosemicarbazide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(=N)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2225.3Standard polar33892256
Thiosemicarbazide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2438.3Semi standard non polar33892256
Thiosemicarbazide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2070.5Standard non polar33892256
Thiosemicarbazide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2181.8Standard polar33892256
Thiosemicarbazide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(S)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2432.5Semi standard non polar33892256
Thiosemicarbazide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(S)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2311.8Standard non polar33892256
Thiosemicarbazide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(S)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2230.4Standard polar33892256
Thiosemicarbazide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2665.5Semi standard non polar33892256
Thiosemicarbazide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2405.8Standard non polar33892256
Thiosemicarbazide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2181.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thiosemicarbazide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0536-9000000000-65849c89ddd76a1a8e762021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiosemicarbazide 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 - Thiosemicarbazide 10V, Positive-QTOFsplash10-0006-9000000000-1f231695be5f612cc1432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosemicarbazide 20V, Positive-QTOFsplash10-002f-9000000000-f25a804c8b37ff098c562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosemicarbazide 40V, Positive-QTOFsplash10-0a6r-9000000000-f97a5fc47b8e09bb42e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosemicarbazide 10V, Negative-QTOFsplash10-0a4l-9000000000-e51e170c1f8b2e9e0a872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosemicarbazide 20V, Negative-QTOFsplash10-0a4i-9000000000-c34099ea2106da9283842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiosemicarbazide 40V, Negative-QTOFsplash10-0a4i-9000000000-7ad5c77ba60d986023882016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2005980
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID49929
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. 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 ]