N-Methylhydrazinecarbothioamide (CED0025790)

Record Information
Version1.0
Creation Date2016-05-22 04:45:20 UTC
Update Date2026-08-22 09:58:25 UTC
Accession NumberCHEM017930
Identification
Common NameN-Methylhydrazinecarbothioamide
ClassSmall Molecule
Description
N-Methylhydrazinecarbothioamide is an organic nitrogen compound with the chemical formula C2H7N3S and an average molecular weight of 105.16 g/mol. N-Methylhydrazinecarbothioamide belongs to the hydrazines and derivatives, a subclass of organonitrogen compounds within the organic compounds. This compound has been identified in or released from 20 recorded sources. Within drinking water and water supply, it is found in tap water, bottled water, desalinated water, and drinking water. It is present in aquatic systems and sediments, including freshwater, seawater, surface water, and groundwater. In the sectors of wastewater, sanitation, and biosolids, it is recorded in wastewater, unspecified wastewater, mine wastewater, and wastewater treatment effluent. Additionally, it is found in water heaters and water coolers under the appliances, HVAC, and refrigerants category. In the marine, shipping, and aquaculture sector, it is present in bilge water and ballast water, while irrigation water is the recorded source for agriculture and land management. Three more sectors have also been recorded as sources. Exposure routes for N-Methylhydrazinecarbothioamide include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
N-Amino-n'-methylcarbamimidothioateGenerator
Chemical FormulaC2H7N3S
Average Molecular Mass105.160 g/mol
Monoisotopic Mass105.036 g/mol
CAS Registry Number6610-29-3
IUPAC NameN-amino-N'-methylcarbamimidothioic acid
Traditional NameN-amino-N'-methylcarbamimidothioic acid
SMILESCN=C(S)NN
InChI IdentifierInChI=1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)
InChI KeyPTVZQOAHCSKAAS-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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.78 g/LALOGPS
logP-0.16ALOGPS
logP0.66ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.07ChemAxon
pKa (Strongest Basic)14.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area50.41 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.79 m³·mol⁻¹ChemAxon
Polarizability10.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-4900000000-a2314ed9209dfebd4326Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00fr-9100000000-ad0782f4af5bc01f78b9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00c0-9000000000-c9b8e1339ca80062e84fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fi0-9200000000-f01255199da27857e847Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00b9-9000000000-465d6ac0426f6eaf8375Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05fr-9000000000-0af37b5d53dc0a8cddcbNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
46.0Log mg/kg[30:81]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureHistamine H3 receptorQ9JI35Cavia porcellusPredicted (SEA)5314.77
Histamine H4 receptor structureClick to view 3D structureHistamine H4 receptorQ9H3N8HumansPredicted (SEA)7379.25
Histamine H2 receptor structureClick to view 3D structureHistamine H2 receptorP25021HumansPredicted (SEA)7601.9
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)7658.96
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)7595.98
Click to view 3D structureTyrosinaseO42713Agaricus bisporusPredicted (SEA)2421.27
Click to view 3D structureIntestinal-type alkaline phosphataseP24822Mus musculusPredicted (SEA)6285.86
Cruzipain structureClick to view 3D structureCruzipainP25779Trypanosoma cruziPredicted (SEA)7349.04
Click to view 3D structureTumor necrosis factor receptor superfamily member 16Q9Z0W1Mus musculusPredicted (SEA)958.713
Click to view 3D structureNitric oxide synthase, inducibleP29477Mus musculusPredicted (SEA)6805.42
Click to view 3D structureLarge T antigenP03070Simian virus 40Predicted (SEA)7308.25
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)7686.6
Histamine H3 receptor structureClick to view 3D structureHistamine H3 receptorQ9Y5N1HumansPredicted (SEA)7760.71
Click to view 3D structureBeta-hexosaminidaseQ9HZK0Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)285.084
Ribonucleoside-diphosphate reductase subunit M2 structureClick to view 3D structureRibonucleoside-diphosphate reductase subunit M2P31350HumansPredicted (SEA)644.981
Nitric oxide synthase, inducible structureClick to view 3D structureNitric oxide synthase, inducibleP35228HumansPredicted (SEA)7385.48
Click to view 3D structureTyrosinaseP11344Mus musculusPredicted (SEA)2359.45
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)7745.53
Myeloperoxidase structureClick to view 3D structureMyeloperoxidaseP05164HumansPredicted (SEA)7399.1
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)7776.75
Nitric oxide synthase 1 structureClick to view 3D structureNitric oxide synthase 1P29475HumansPredicted (SEA)7543.9
Click to view 3D structureNitric oxide synthase 1P29476Rattus norvegicusPredicted (SEA)7293.93
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)7773.32
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP04825Escherichia coli (strain K12)Predicted (SEA)443.585
Diamine oxidase [copper-containing] structureClick to view 3D structureDiamine oxidase [copper-containing]P19801HumansPredicted (SEA)1895.78
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID23099
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References