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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:36:14 UTC

Update Date

2023-02-21 17:26:54 UTC

HMDB ID

HMDB0039221

Secondary Accession Numbers

HMDB39221

Metabolite Identification

Common Name

Methylcarbamodithioic acid

Description

Methylcarbamodithioic acid K salt, also known as methyldithiocarbamate or dithiokohlensaeure-methylamid, belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. Based on a literature review a significant number of articles have been published on Methylcarbamodithioic acid K salt.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dithiokohlensaeure-methylamid	ChEBI
Methan	ChEBI
Methyl-dithiocarbamic acid	ChEBI
Methyl-dithiocarbamidsaeure	ChEBI
Methyldithiocarbamate	ChEBI
Methyldithiocarbaminic acid	ChEBI
N-Methyldithiocarbamic acid	ChEBI
Methyl-dithiocarbamate	Generator
Methyldithiocarbamic acid	Generator
Methyldithiocarbaminate	Generator
N-Methyldithiocarbamate	Generator
Monopotassium methylcarbamodithioate	HMDB
Monopotassium methyldithiocarbamate	HMDB
Potassium methyldithiocarbamate	HMDB
Potassium N-methyldithiocarbamate	HMDB
N-Methyl-1-sulfanylmethanimidothioate	Generator
N-Methyl-1-sulphanylmethanimidothioate	Generator
N-Methyl-1-sulphanylmethanimidothioic acid	Generator

Chemical Formula

C₂H₅NS₂

Average Molecular Weight

107.198

Monoisotopic Molecular Weight

106.986340545

IUPAC Name

methyl[sulfanyl(carbonothioyl)]amine

Traditional Name

methyl[sulfanyl(carbonothioyl)]amine

CAS Registry Number

137-41-7

SMILES

CNC(S)=S

InChI Identifier

InChI=1S/C2H5NS2/c1-3-2(4)5/h1H3,(H2,3,4,5)

InChI Key

HYVVJDQGXFXBRZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Organosulfur compounds

Alternative Parents

Substituents

Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039221)
Cytoplasm (HMDB: HMDB0039221)

Source

Exogenous

Exogenous (HMDB: HMDB0039221)

Food

Food (HMDB: HMDB0039221)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039221)

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	440400 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	1.13	ALOGPS
logP	1.07	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	30.62 m³·mol⁻¹	ChemAxon
Polarizability	10.66 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	119.399	31661259
DarkChem	[M-H]-	113.426	31661259
DeepCCS	[M+H]+	124.577	30932474
DeepCCS	[M-H]-	122.681	30932474
DeepCCS	[M-2H]-	158.121	30932474
DeepCCS	[M+Na]+	132.257	30932474
AllCCS	[M+H]+	126.6	32859911
AllCCS	[M+H-H2O]+	122.5	32859911
AllCCS	[M+NH4]+	130.4	32859911
AllCCS	[M+Na]+	131.6	32859911
AllCCS	[M-H]-	138.5	32859911
AllCCS	[M+Na-2H]-	144.3	32859911
AllCCS	[M+HCOO]-	150.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	1.22 minutes	32390414
Predicted by Siyang on May 30, 2022	11.6308 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.55 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	142.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1493.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	451.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	154.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	334.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	143.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	359.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	491.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	699.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	934.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	211.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1117.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	306.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	356.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	659.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	350.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	206.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methylcarbamodithioic acid K salt	CNC(S)=S	2044.1	Standard polar	33892256
Methylcarbamodithioic acid K salt	CNC(S)=S	1097.7	Standard non polar	33892256
Methylcarbamodithioic acid K salt	CNC(S)=S	1360.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methylcarbamodithioic acid K salt,1TMS,isomer #1	CNC(=S)S[Si](C)(C)C	1281.7	Semi standard non polar	33892256
Methylcarbamodithioic acid K salt,1TMS,isomer #1	CNC(=S)S[Si](C)(C)C	1153.0	Standard non polar	33892256
Methylcarbamodithioic acid K salt,1TMS,isomer #2	CN(C(=S)S)[Si](C)(C)C	1348.4	Semi standard non polar	33892256
Methylcarbamodithioic acid K salt,1TMS,isomer #2	CN(C(=S)S)[Si](C)(C)C	1237.5	Standard non polar	33892256
Methylcarbamodithioic acid K salt,2TMS,isomer #1	CN(C(=S)S[Si](C)(C)C)[Si](C)(C)C	1405.9	Semi standard non polar	33892256
Methylcarbamodithioic acid K salt,2TMS,isomer #1	CN(C(=S)S[Si](C)(C)C)[Si](C)(C)C	1323.0	Standard non polar	33892256
Methylcarbamodithioic acid K salt,1TBDMS,isomer #1	CNC(=S)S[Si](C)(C)C(C)(C)C	1529.6	Semi standard non polar	33892256
Methylcarbamodithioic acid K salt,1TBDMS,isomer #1	CNC(=S)S[Si](C)(C)C(C)(C)C	1433.0	Standard non polar	33892256
Methylcarbamodithioic acid K salt,1TBDMS,isomer #2	CN(C(=S)S)[Si](C)(C)C(C)(C)C	1533.2	Semi standard non polar	33892256
Methylcarbamodithioic acid K salt,1TBDMS,isomer #2	CN(C(=S)S)[Si](C)(C)C(C)(C)C	1463.2	Standard non polar	33892256
Methylcarbamodithioic acid K salt,2TBDMS,isomer #1	CN(C(=S)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1867.0	Semi standard non polar	33892256
Methylcarbamodithioic acid K salt,2TBDMS,isomer #1	CN(C(=S)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1791.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methylcarbamodithioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9300000000-0e601ff46cd248232a55	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylcarbamodithioic acid 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 - Methylcarbamodithioic acid 10V, Positive-QTOF	splash10-0a4i-5900000000-924da4060bb5107fd5b3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 20V, Positive-QTOF	splash10-05fr-9600000000-3d0f0489fff1f0545373	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 40V, Positive-QTOF	splash10-004i-9000000000-4c9ad134471ed814432a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 10V, Negative-QTOF	splash10-0ab9-9800000000-05b807686524fa9b7c94	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 20V, Negative-QTOF	splash10-05fr-9200000000-e99095f003f8d67c5608	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 40V, Negative-QTOF	splash10-00di-9000000000-86baac1ea0df696734f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 10V, Positive-QTOF	splash10-00di-9000000000-df2fb47319062974eb55	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 20V, Positive-QTOF	splash10-00di-9000000000-d0a766d55fea851c8af5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 40V, Positive-QTOF	splash10-00b9-9000000000-f93f59cddabe201a40d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 10V, Negative-QTOF	splash10-00di-9000000000-b5edf8889f68e25b4f1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 20V, Negative-QTOF	splash10-00di-9000000000-b5edf8889f68e25b4f1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylcarbamodithioic acid 40V, Negative-QTOF	splash10-001i-9000000000-13e2ad9963ce77c56c60	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB018753

KNApSAcK ID

Not Available

Chemspider ID

2273120

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3001858

PDB ID

Not Available

ChEBI ID

141319

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1077161

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Methylcarbamodithioic acid (HMDB0039221)

MOL for HMDB0039221 (Methylcarbamodithioic acid)

3D MOL for HMDB0039221 (Methylcarbamodithioic acid)

3D SDF for HMDB0039221 (Methylcarbamodithioic acid)

3D-SDF for HMDB0039221 (Methylcarbamodithioic acid)

PDB for HMDB0039221 (Methylcarbamodithioic acid)

3D PDB for HMDB0039221 (Methylcarbamodithioic acid)

SMILES for HMDB0039221 (Methylcarbamodithioic acid)

INCHI for HMDB0039221 (Methylcarbamodithioic acid)

Structure for HMDB0039221 (Methylcarbamodithioic acid)

3D Structure for HMDB0039221 (Methylcarbamodithioic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra