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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:14:51 UTC

Update Date

2021-09-26 22:51:31 UTC

HMDB ID

HMDB0244051

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,1'-Thiocarbonyldiimidazole

Description

1,1'-Thiocarbonyldiimidazole belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1. Based on a literature review a significant number of articles have been published on 1,1'-Thiocarbonyldiimidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1'-thiocarbonyldiimidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1'-Thiocarbonyldiimidazole 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

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       3.958  -3.593   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.482  -2.128   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.728  -1.223   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.974  -2.128   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.498  -3.593   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.728   0.317   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       3.395   1.087   0.000  0.00  0.00           S+0
HETATM    8  N   UNK     0       6.062   1.087   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.223   2.619   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.729   2.939   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.499   1.605   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.469   0.461   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₇H₆N₄S

Average Molecular Weight

178.21

Monoisotopic Molecular Weight

178.031317383

IUPAC Name

1-(1H-imidazole-1-carbothioyl)-1H-imidazole

Traditional Name

1-(imidazole-1-carbothioyl)imidazole

CAS Registry Number

Not Available

SMILES

S=C(N1C=CN=C1)N1C=CN=C1

InChI Identifier

InChI=1S/C7H6N4S/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H

InChI Key

RAFNCPHFRHZCPS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

N-substituted imidazoles

Alternative Parents

Substituents

N-substituted imidazole
Heteroaromatic compound
Thiourea
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
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	1.01	ALOGPS
logP	-0.064	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.64 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	48.77 m³·mol⁻¹	ChemAxon
Polarizability	17.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	132.592	30932474
DeepCCS	[M-H]-	129.697	30932474
DeepCCS	[M-2H]-	166.135	30932474
DeepCCS	[M+Na]+	141.569	30932474
AllCCS	[M+H]+	139.3	32859911
AllCCS	[M+H-H2O]+	134.9	32859911
AllCCS	[M+NH4]+	143.4	32859911
AllCCS	[M+Na]+	144.6	32859911
AllCCS	[M-H]-	134.2	32859911
AllCCS	[M+Na-2H]-	135.0	32859911
AllCCS	[M+HCOO]-	136.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1'-Thiocarbonyldiimidazole	S=C(N1C=CN=C1)N1C=CN=C1	2827.6	Standard polar	33892256
1,1'-Thiocarbonyldiimidazole	S=C(N1C=CN=C1)N1C=CN=C1	1589.6	Standard non polar	33892256
1,1'-Thiocarbonyldiimidazole	S=C(N1C=CN=C1)N1C=CN=C1	1754.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Thiocarbonyldiimidazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-7900000000-1b4a40af6b3a8f9a99d7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Thiocarbonyldiimidazole 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 - 1,1'-Thiocarbonyldiimidazole 10V, Positive-QTOF	splash10-004i-0900000000-17488a1b3c3dca34481c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Thiocarbonyldiimidazole 20V, Positive-QTOF	splash10-03fr-0900000000-846d0e824384b36cfed7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Thiocarbonyldiimidazole 40V, Positive-QTOF	splash10-090r-9300000000-00b8fd0b293ab71d9b9a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Thiocarbonyldiimidazole 10V, Negative-QTOF	splash10-004i-2900000000-f5c06c03e818d26711c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Thiocarbonyldiimidazole 20V, Negative-QTOF	splash10-014i-9100000000-da19c18bb7cd4984b21c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Thiocarbonyldiimidazole 40V, Negative-QTOF	splash10-014i-9000000000-d347c78686e1aff1e8ce	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

72506

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

80264

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 1,1'-Thiocarbonyldiimidazole (HMDB0244051)

MOL for HMDB0244051 (1,1'-Thiocarbonyldiimidazole)

3D MOL for HMDB0244051 (1,1'-Thiocarbonyldiimidazole)

3D SDF for HMDB0244051 (1,1'-Thiocarbonyldiimidazole)

3D-SDF for HMDB0244051 (1,1'-Thiocarbonyldiimidazole)

PDB for HMDB0244051 (1,1'-Thiocarbonyldiimidazole)

3D PDB for HMDB0244051 (1,1'-Thiocarbonyldiimidazole)

SMILES for HMDB0244051 (1,1'-Thiocarbonyldiimidazole)

INCHI for HMDB0244051 (1,1'-Thiocarbonyldiimidazole)

Structure for HMDB0244051 (1,1'-Thiocarbonyldiimidazole)

3D Structure for HMDB0244051 (1,1'-Thiocarbonyldiimidazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra