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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:02:30 UTC
Update Date2021-09-26 22:53:02 UTC
HMDB IDHMDB0244919
Secondary Accession NumbersNone
Metabolite Identification
Common NameCarbamimidothioic acid, 2-(dimethylamino)ethyl ester
DescriptionCarbamimidothioic acid, 2-(dimethylamino)ethyl ester, also known as 2-(S-dimethylaminoethyl)isothiourea or SK and F 91487, belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl). Based on a literature review very few articles have been published on Carbamimidothioic acid, 2-(dimethylamino)ethyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbamimidothioic acid, 2-(dimethylamino)ethyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbamimidothioic acid, 2-(dimethylamino)ethyl ester 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
Thumb
Synonyms
ValueSource
Carbamimidothioate, 2-(dimethylamino)ethyl esterGenerator
2-(S-Dimethylaminoethyl)isothioureaHMDB
S-(2-(Diethylamino)-ethyl)-isothiouronium HCLHMDB
SK And F 91487HMDB
SK And F-91487HMDB
Nordimaprit dihydrochlorideHMDB
Persulfate bleach acceleratorHMDB
Chemical FormulaC5H13N3S
Average Molecular Weight147.24
Monoisotopic Molecular Weight147.083018605
IUPAC Name[2-(carbamimidoylsulfanyl)ethyl]dimethylamine
Traditional Name[2-(carbamimidoylsulfanyl)ethyl]dimethylamine
CAS Registry NumberNot Available
SMILES
CN(C)CCSC(N)=N
InChI Identifier
InChI=1S/C5H13N3S/c1-8(2)3-4-9-5(6)7/h3-4H2,1-2H3,(H3,6,7)
InChI KeyMUYRPUKYVOXLSN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassIsothioureas
Sub ClassNot Available
Direct ParentIsothioureas
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Tertiary amine
  • Isothiourea
  • Sulfenyl compound
  • Carboximidamide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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
Predicted Chromatographic Properties
Spectra
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 ID76926
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85296
PDB IDNot Available
ChEBI IDNot Available
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 ]