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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:53:54 UTC

Update Date

2022-11-23 22:29:20 UTC

HMDB ID

HMDB0259002

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Thiobenzamide

Description

benzenecarboimidothioic acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. benzenecarboimidothioic acid exists in all living organisms, ranging from bacteria to humans. benzenecarboimidothioic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on benzenecarboimidothioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiobenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiobenzamide 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benzenecarboimidothioate	Generator

Chemical Formula

C₇H₇NS

Average Molecular Weight

137.2

Monoisotopic Molecular Weight

137.029920403

IUPAC Name

benzenecarbothioamide

Traditional Name

thiobenzamide

CAS Registry Number

Not Available

SMILES

NC(=S)C1=CC=CC=C1

InChI Identifier

InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)

InChI Key

QIOZLISABUUKJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Thioamide
Thiocarboxylic acid amide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Thiocarbonyl group
Organosulfur compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzenes (CHEBI:80418 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	1.64	ALOGPS
logP	1.71	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	43.13 m³·mol⁻¹	ChemAxon
Polarizability	14.54 Å³	ChemAxon
Number of Rings	1	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]+	125.715	30932474
DeepCCS	[M-H]-	122.367	30932474
DeepCCS	[M-2H]-	159.474	30932474
DeepCCS	[M+Na]+	134.569	30932474
AllCCS	[M+H]+	127.2	32859911
AllCCS	[M+H-H2O]+	122.5	32859911
AllCCS	[M+NH4]+	131.6	32859911
AllCCS	[M+Na]+	132.9	32859911
AllCCS	[M-H]-	123.9	32859911
AllCCS	[M+Na-2H]-	125.9	32859911
AllCCS	[M+HCOO]-	128.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
THIOBENZAMIDE	NC(=S)C1=CC=CC=C1	2386.7	Standard polar	33892256
THIOBENZAMIDE	NC(=S)C1=CC=CC=C1	1220.2	Standard non polar	33892256
THIOBENZAMIDE	NC(=S)C1=CC=CC=C1	1645.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
THIOBENZAMIDE,1TMS,isomer #1	C[Si](C)(C)NC(=S)C1=CC=CC=C1	1551.7	Semi standard non polar	33892256
THIOBENZAMIDE,1TMS,isomer #1	C[Si](C)(C)NC(=S)C1=CC=CC=C1	1530.8	Standard non polar	33892256
THIOBENZAMIDE,1TMS,isomer #1	C[Si](C)(C)NC(=S)C1=CC=CC=C1	1836.6	Standard polar	33892256
THIOBENZAMIDE,2TMS,isomer #1	C[Si](C)(C)N(C(=S)C1=CC=CC=C1)[Si](C)(C)C	1588.8	Semi standard non polar	33892256
THIOBENZAMIDE,2TMS,isomer #1	C[Si](C)(C)N(C(=S)C1=CC=CC=C1)[Si](C)(C)C	1706.5	Standard non polar	33892256
THIOBENZAMIDE,2TMS,isomer #1	C[Si](C)(C)N(C(=S)C1=CC=CC=C1)[Si](C)(C)C	1838.5	Standard polar	33892256
THIOBENZAMIDE,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)C1=CC=CC=C1	1785.7	Semi standard non polar	33892256
THIOBENZAMIDE,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)C1=CC=CC=C1	1744.7	Standard non polar	33892256
THIOBENZAMIDE,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)C1=CC=CC=C1	2012.4	Standard polar	33892256
THIOBENZAMIDE,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2066.8	Semi standard non polar	33892256
THIOBENZAMIDE,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2099.0	Standard non polar	33892256
THIOBENZAMIDE,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2050.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Thiobenzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uki-4900000000-03b0d7ebf3a543cf05e4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiobenzamide 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 - Thiobenzamide 10V, Positive-QTOF	splash10-0079-0900000000-c7631e0f25fdf62bcde2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobenzamide 20V, Positive-QTOF	splash10-0fki-0900000000-d9983c1bf0c118ecc78f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobenzamide 40V, Positive-QTOF	splash10-0fk9-3900000000-8afd63f35e9e6de93d02	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobenzamide 10V, Negative-QTOF	splash10-000i-0900000000-17703081ead87771c498	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobenzamide 20V, Negative-QTOF	splash10-0k9i-5900000000-f6386b65095ad09a013c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobenzamide 40V, Negative-QTOF	splash10-0a4i-9100000000-a63fea80066444a5ff6d	2019-02-23	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

595481

KEGG Compound ID

C16281

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Thiobenzamide (HMDB0259002)

MOL for HMDB0259002 (Thiobenzamide)

3D MOL for HMDB0259002 (Thiobenzamide)

3D SDF for HMDB0259002 (Thiobenzamide)

3D-SDF for HMDB0259002 (Thiobenzamide)

PDB for HMDB0259002 (Thiobenzamide)

3D PDB for HMDB0259002 (Thiobenzamide)

SMILES for HMDB0259002 (Thiobenzamide)

INCHI for HMDB0259002 (Thiobenzamide)

Structure for HMDB0259002 (Thiobenzamide)

3D Structure for HMDB0259002 (Thiobenzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra