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Showing metabocard for 2-Aminoethyl carbamimidothioate (HMDB0248317)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:34:56 UTC
Update Date2021-09-26 22:58:32 UTC
HMDB IDHMDB0248317
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Aminoethyl carbamimidothioate
Description2-Aminoethyl carbamimidothioate, also known as 2 aminoethylisothiuronium bromide or beta aminoethyl isothiourea, 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 2-Aminoethyl carbamimidothioate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-aminoethyl carbamimidothioate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Aminoethyl carbamimidothioate 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248317 (2-Aminoethyl carbamimidothioate)


  Mrv1652309112103352D          

  7  6  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
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3D MOL for HMDB0248317 (2-Aminoethyl carbamimidothioate)

HMDB0248317
     RDKit          3D
2-Aminoethyl carbamimidothioate
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.1684    0.3673    1.1935 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -0.4213    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039   -1.0680   -0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -0.7513   -0.7396 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    0.2026    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -0.0032   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    0.8242    0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    0.8562    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -0.6118   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -1.9824    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    1.3020   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -0.1138    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    0.4095   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -1.0620   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    1.7172    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    0.3348    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0248317 (2-Aminoethyl carbamimidothioate)


  Mrv1652309112103352D          

  7  6  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248317

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCSC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H9N3S/c4-1-2-7-3(5)6/h1-2,4H2,(H3,5,6)

> <INCHI_KEY>
NWPCXGGYSQHQGM-UHFFFAOYSA-N

> <FORMULA>
C3H9N3S

> <MOLECULAR_WEIGHT>
119.19

> <EXACT_MASS>
119.051718476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.406145476750755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2-aminoethyl)sulfanyl]methanimidamide

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-0.6432087379999998

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.586504365295793

> <JCHEM_POLAR_SURFACE_AREA>
75.89

> <JCHEM_REFRACTIVITY>
43.132299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-aminoethyl)sulfanylmethanimidamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248317 (2-Aminoethyl carbamimidothioate)

HMDB0248317
     RDKit          3D
2-Aminoethyl carbamimidothioate
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.1684    0.3673    1.1935 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -0.4213    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039   -1.0680   -0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -0.7513   -0.7396 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    0.2026    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -0.0032   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    0.8242    0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    0.8562    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -0.6118   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -1.9824    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    1.3020   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -0.1138    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    0.4095   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -1.0620   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    1.7172    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    0.3348    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0248317 (2-Aminoethyl carbamimidothioate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       3.644   2.104   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.311   2.104   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       4.977  -0.206   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -0.357   1.334   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0248317 (2-Aminoethyl carbamimidothioate)

COMPND    HMDB0248317
HETATM    1  N1  UNL     1       2.168   0.367   1.193  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.127  -0.421   0.181  1.00  0.00           C  
HETATM    3  N2  UNL     1       3.304  -1.068  -0.244  1.00  0.00           N  
HETATM    4  S1  UNL     1       0.624  -0.751  -0.740  1.00  0.00           S  
HETATM    5  C2  UNL     1      -0.692   0.203   0.028  1.00  0.00           C  
HETATM    6  C3  UNL     1      -2.027  -0.003  -0.679  1.00  0.00           C  
HETATM    7  N3  UNL     1      -2.983   0.824   0.049  1.00  0.00           N  
HETATM    8  H1  UNL     1       1.299   0.856   1.522  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.896  -0.612  -0.952  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.569  -1.982   0.147  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.488   1.302  -0.033  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.804  -0.114   1.095  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.917   0.410  -1.704  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.323  -1.062  -0.717  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.490   1.717   0.272  1.00  0.00           H  
HETATM   16  H9  UNL     1      -3.260   0.335   0.933  1.00  0.00           H  
CONECT    1    2    2    8
CONECT    2    3    4
CONECT    3    9   10
CONECT    4    5
CONECT    5    6   11   12
CONECT    6    7   13   14
CONECT    7   15   16
END
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SMILES for HMDB0248317 (2-Aminoethyl carbamimidothioate)

NCCSC(N)=N
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INCHI for HMDB0248317 (2-Aminoethyl carbamimidothioate)

InChI=1S/C3H9N3S/c4-1-2-7-3(5)6/h1-2,4H2,(H3,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Aminoethyl carbamimidothioic acidGenerator
2 Aminoethylisothiuronium bromideHMDB
2 Aminoethylisothiuronium diacetateHMDB
2 Aminoethylisothiuronium dihydrochlorideHMDB
2 Aminoethylisothiuronium dihydroiodideHMDB
2 Aminoethylisothiuronium diperchlorateHMDB
2 Aminoethylisothiuronium monohydrobromideHMDB
2-Aminoethylisothiuronium bromideHMDB
2-Aminoethylisothiuronium diacetateHMDB
2-Aminoethylisothiuronium dihydrochlorideHMDB
2-Aminoethylisothiuronium dihydroiodideHMDB
2-Aminoethylisothiuronium diperchlorateHMDB
2-Aminoethylisothiuronium monohydrobromideHMDB
2-Aminoethylisothiuronium phosphate (1:1)HMDB
2-Aminoethylisothiuronium sulfate (1:1)HMDB
AETHMDB
Aminoethylisothiuronium bromide hydrobromideHMDB
Bromide, 2-aminoethylisothiuroniumHMDB
Bromide, beta-aminoethylisothiuroniumHMDB
Carbamimidothioic acid, 2-aminoethyl ester, dihydrobromideHMDB
Diacetate, 2-aminoethylisothiuroniumHMDB
Diacetate, beta-aminoethylisothiuroniumHMDB
Dihydrobromide, beta-aminoethylisothiuroniumHMDB
Dihydrochloride, 2-aminoethylisothiuroniumHMDB
Dihydrochloride, beta-aminoethylisothiuroniumHMDB
Dihydroiodide, 2-aminoethylisothiuroniumHMDB
Dihydroiodide, beta-aminoethylisothiuroniumHMDB
Diperchlorate, 2-aminoethylisothiuroniumHMDB
Diperchlorate, beta-aminoethylisothiuroniumHMDB
Hydrobromide, aminoethylisothiuronium bromideHMDB
Isothiourea, (2-aminoethyl)HMDB
Isothiourea, beta-aminoethylHMDB
IxecurHMDB
Monohydrobromide, 2-aminoethylisothiuroniumHMDB
Monohydrobromide, beta-aminoethylisothiuroniumHMDB
S-(2-Aminoethyl)isothioureaHMDB
beta Aminoethyl isothioureaHMDB
beta Aminoethylisothiuronium bromideHMDB
beta Aminoethylisothiuronium diacetateHMDB
beta Aminoethylisothiuronium dihydrobromideHMDB
beta Aminoethylisothiuronium dihydrochlorideHMDB
beta Aminoethylisothiuronium dihydroiodideHMDB
beta Aminoethylisothiuronium diperchlorateHMDB
beta Aminoethylisothiuronium monohydrobromideHMDB
beta-Aminoethyl isothioureaHMDB
beta-Aminoethylisothiuronium bromideHMDB
beta-Aminoethylisothiuronium diacetateHMDB
beta-Aminoethylisothiuronium dihydrobromideHMDB
beta-Aminoethylisothiuronium dihydrochlorideHMDB
beta-Aminoethylisothiuronium dihydroiodideHMDB
beta-Aminoethylisothiuronium diperchlorateHMDB
beta-Aminoethylisothiuronium monohydrobromideHMDB
beta-Aminoethylisothiuronium phosphate (1:1)HMDB
beta-Aminoethylisothiuronium sulfate (1:1)HMDB
Chemical FormulaC3H9N3S
Average Molecular Weight119.19
Monoisotopic Molecular Weight119.051718476
IUPAC Name[(2-aminoethyl)sulfanyl]methanimidamide
Traditional Name(2-aminoethyl)sulfanylmethanimidamide
CAS Registry NumberNot Available
SMILES
NCCSC(N)=N
InChI Identifier
InChI=1S/C3H9N3S/c4-1-2-7-3(5)6/h1-2,4H2,(H3,5,6)
InChI KeyNWPCXGGYSQHQGM-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
  • Isothiourea
  • Sulfenyl compound
  • Carboximidamide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Imine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP-1.3ALOGPS
logP-0.64ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)10.59ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area75.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.13 m³·mol⁻¹ChemAxon
Polarizability12.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+128.79730932474
DeepCCS[M-H]-126.90130932474
DeepCCS[M-2H]-162.21930932474
DeepCCS[M+Na]+136.46130932474
AllCCS[M+H]+127.332859911
AllCCS[M+H-H2O]+123.232859911
AllCCS[M+NH4]+131.132859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-131.532859911
AllCCS[M+Na-2H]-135.532859911
AllCCS[M+HCOO]-139.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Aminoethyl carbamimidothioateNCCSC(N)=N2004.0Standard polar33892256
2-Aminoethyl carbamimidothioateNCCSC(N)=N1226.2Standard non polar33892256
2-Aminoethyl carbamimidothioateNCCSC(N)=N1559.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Aminoethyl carbamimidothioate,1TMS,isomer #1C[Si](C)(C)NCCSC(=N)N1626.7Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,1TMS,isomer #1C[Si](C)(C)NCCSC(=N)N1354.3Standard non polar33892256
2-Aminoethyl carbamimidothioate,1TMS,isomer #1C[Si](C)(C)NCCSC(=N)N2930.7Standard polar33892256
2-Aminoethyl carbamimidothioate,1TMS,isomer #2C[Si](C)(C)NC(=N)SCCN1620.3Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,1TMS,isomer #2C[Si](C)(C)NC(=N)SCCN1395.5Standard non polar33892256
2-Aminoethyl carbamimidothioate,1TMS,isomer #2C[Si](C)(C)NC(=N)SCCN2753.4Standard polar33892256
2-Aminoethyl carbamimidothioate,1TMS,isomer #3C[Si](C)(C)N=C(N)SCCN1519.5Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,1TMS,isomer #3C[Si](C)(C)N=C(N)SCCN1290.7Standard non polar33892256
2-Aminoethyl carbamimidothioate,1TMS,isomer #3C[Si](C)(C)N=C(N)SCCN2679.3Standard polar33892256
2-Aminoethyl carbamimidothioate,2TMS,isomer #1C[Si](C)(C)NCCSC(=N)N[Si](C)(C)C1814.9Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,2TMS,isomer #1C[Si](C)(C)NCCSC(=N)N[Si](C)(C)C1596.0Standard non polar33892256
2-Aminoethyl carbamimidothioate,2TMS,isomer #1C[Si](C)(C)NCCSC(=N)N[Si](C)(C)C2668.9Standard polar33892256
2-Aminoethyl carbamimidothioate,2TMS,isomer #2C[Si](C)(C)N(CCSC(=N)N)[Si](C)(C)C1837.7Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,2TMS,isomer #2C[Si](C)(C)N(CCSC(=N)N)[Si](C)(C)C1615.4Standard non polar33892256
2-Aminoethyl carbamimidothioate,2TMS,isomer #2C[Si](C)(C)N(CCSC(=N)N)[Si](C)(C)C3052.5Standard polar33892256
2-Aminoethyl carbamimidothioate,2TMS,isomer #3C[Si](C)(C)N=C(N)SCCN[Si](C)(C)C1747.2Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,2TMS,isomer #3C[Si](C)(C)N=C(N)SCCN[Si](C)(C)C1494.4Standard non polar33892256
2-Aminoethyl carbamimidothioate,2TMS,isomer #3C[Si](C)(C)N=C(N)SCCN[Si](C)(C)C2558.9Standard polar33892256
2-Aminoethyl carbamimidothioate,2TMS,isomer #4C[Si](C)(C)N(C(=N)SCCN)[Si](C)(C)C1693.7Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,2TMS,isomer #4C[Si](C)(C)N(C(=N)SCCN)[Si](C)(C)C1630.4Standard non polar33892256
2-Aminoethyl carbamimidothioate,2TMS,isomer #4C[Si](C)(C)N(C(=N)SCCN)[Si](C)(C)C2588.6Standard polar33892256
2-Aminoethyl carbamimidothioate,2TMS,isomer #5C[Si](C)(C)N=C(N[Si](C)(C)C)SCCN1659.8Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,2TMS,isomer #5C[Si](C)(C)N=C(N[Si](C)(C)C)SCCN1437.3Standard non polar33892256
2-Aminoethyl carbamimidothioate,2TMS,isomer #5C[Si](C)(C)N=C(N[Si](C)(C)C)SCCN2484.4Standard polar33892256
2-Aminoethyl carbamimidothioate,3TMS,isomer #1C[Si](C)(C)NC(=N)SCCN([Si](C)(C)C)[Si](C)(C)C1997.6Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,3TMS,isomer #1C[Si](C)(C)NC(=N)SCCN([Si](C)(C)C)[Si](C)(C)C1762.0Standard non polar33892256
2-Aminoethyl carbamimidothioate,3TMS,isomer #1C[Si](C)(C)NC(=N)SCCN([Si](C)(C)C)[Si](C)(C)C2573.6Standard polar33892256
2-Aminoethyl carbamimidothioate,3TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)SCCN[Si](C)(C)C1802.0Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,3TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)SCCN[Si](C)(C)C1548.0Standard non polar33892256
2-Aminoethyl carbamimidothioate,3TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)SCCN[Si](C)(C)C2298.6Standard polar33892256
2-Aminoethyl carbamimidothioate,3TMS,isomer #3C[Si](C)(C)NCCSC(=N)N([Si](C)(C)C)[Si](C)(C)C1870.6Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,3TMS,isomer #3C[Si](C)(C)NCCSC(=N)N([Si](C)(C)C)[Si](C)(C)C1776.2Standard non polar33892256
2-Aminoethyl carbamimidothioate,3TMS,isomer #3C[Si](C)(C)NCCSC(=N)N([Si](C)(C)C)[Si](C)(C)C2255.7Standard polar33892256
2-Aminoethyl carbamimidothioate,3TMS,isomer #4C[Si](C)(C)N=C(N)SCCN([Si](C)(C)C)[Si](C)(C)C1882.3Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,3TMS,isomer #4C[Si](C)(C)N=C(N)SCCN([Si](C)(C)C)[Si](C)(C)C1678.2Standard non polar33892256
2-Aminoethyl carbamimidothioate,3TMS,isomer #4C[Si](C)(C)N=C(N)SCCN([Si](C)(C)C)[Si](C)(C)C2615.0Standard polar33892256
2-Aminoethyl carbamimidothioate,3TMS,isomer #5C[Si](C)(C)N=C(SCCN)N([Si](C)(C)C)[Si](C)(C)C1698.7Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,3TMS,isomer #5C[Si](C)(C)N=C(SCCN)N([Si](C)(C)C)[Si](C)(C)C1600.9Standard non polar33892256
2-Aminoethyl carbamimidothioate,3TMS,isomer #5C[Si](C)(C)N=C(SCCN)N([Si](C)(C)C)[Si](C)(C)C2225.4Standard polar33892256
2-Aminoethyl carbamimidothioate,4TMS,isomer #1C[Si](C)(C)N(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2007.9Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,4TMS,isomer #1C[Si](C)(C)N(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1940.1Standard non polar33892256
2-Aminoethyl carbamimidothioate,4TMS,isomer #1C[Si](C)(C)N(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2208.2Standard polar33892256
2-Aminoethyl carbamimidothioate,4TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)SCCN([Si](C)(C)C)[Si](C)(C)C1926.9Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,4TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)SCCN([Si](C)(C)C)[Si](C)(C)C1670.1Standard non polar33892256
2-Aminoethyl carbamimidothioate,4TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)SCCN([Si](C)(C)C)[Si](C)(C)C2224.9Standard polar33892256
2-Aminoethyl carbamimidothioate,4TMS,isomer #3C[Si](C)(C)N=C(SCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1820.7Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,4TMS,isomer #3C[Si](C)(C)N=C(SCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1715.6Standard non polar33892256
2-Aminoethyl carbamimidothioate,4TMS,isomer #3C[Si](C)(C)N=C(SCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1947.5Standard polar33892256
2-Aminoethyl carbamimidothioate,5TMS,isomer #1C[Si](C)(C)N=C(SCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2045.1Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,5TMS,isomer #1C[Si](C)(C)N=C(SCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1824.9Standard non polar33892256
2-Aminoethyl carbamimidothioate,5TMS,isomer #1C[Si](C)(C)N=C(SCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1916.1Standard polar33892256
2-Aminoethyl carbamimidothioate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSC(=N)N1818.7Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSC(=N)N1598.9Standard non polar33892256
2-Aminoethyl carbamimidothioate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSC(=N)N3164.3Standard polar33892256
2-Aminoethyl carbamimidothioate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=N)SCCN1808.2Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=N)SCCN1605.5Standard non polar33892256
2-Aminoethyl carbamimidothioate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=N)SCCN2783.4Standard polar33892256
2-Aminoethyl carbamimidothioate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N)SCCN1722.5Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N)SCCN1490.6Standard non polar33892256
2-Aminoethyl carbamimidothioate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N)SCCN2835.7Standard polar33892256
2-Aminoethyl carbamimidothioate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSC(=N)N[Si](C)(C)C(C)(C)C2298.9Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSC(=N)N[Si](C)(C)C(C)(C)C1986.5Standard non polar33892256
2-Aminoethyl carbamimidothioate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSC(=N)N[Si](C)(C)C(C)(C)C2603.4Standard polar33892256
2-Aminoethyl carbamimidothioate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCSC(=N)N)[Si](C)(C)C(C)(C)C2215.6Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCSC(=N)N)[Si](C)(C)C(C)(C)C1969.4Standard non polar33892256
2-Aminoethyl carbamimidothioate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCSC(=N)N)[Si](C)(C)C(C)(C)C3081.5Standard polar33892256
2-Aminoethyl carbamimidothioate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N)SCCN[Si](C)(C)C(C)(C)C2169.1Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N)SCCN[Si](C)(C)C(C)(C)C1834.7Standard non polar33892256
2-Aminoethyl carbamimidothioate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N)SCCN[Si](C)(C)C(C)(C)C2704.6Standard polar33892256
2-Aminoethyl carbamimidothioate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=N)SCCN)[Si](C)(C)C(C)(C)C2086.2Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=N)SCCN)[Si](C)(C)C(C)(C)C2001.2Standard non polar33892256
2-Aminoethyl carbamimidothioate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=N)SCCN)[Si](C)(C)C(C)(C)C2507.9Standard polar33892256
2-Aminoethyl carbamimidothioate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCN2098.2Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCN1781.6Standard non polar33892256
2-Aminoethyl carbamimidothioate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCN2454.3Standard polar33892256
2-Aminoethyl carbamimidothioate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2580.1Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2316.0Standard non polar33892256
2-Aminoethyl carbamimidothioate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2608.9Standard polar33892256
2-Aminoethyl carbamimidothioate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCN[Si](C)(C)C(C)(C)C2416.8Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCN[Si](C)(C)C(C)(C)C2027.0Standard non polar33892256
2-Aminoethyl carbamimidothioate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCN[Si](C)(C)C(C)(C)C2408.5Standard polar33892256
2-Aminoethyl carbamimidothioate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2483.7Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2341.6Standard non polar33892256
2-Aminoethyl carbamimidothioate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2435.1Standard polar33892256
2-Aminoethyl carbamimidothioate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2462.0Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2169.2Standard non polar33892256
2-Aminoethyl carbamimidothioate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2784.7Standard polar33892256
2-Aminoethyl carbamimidothioate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(SCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2334.9Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(SCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2079.8Standard non polar33892256
2-Aminoethyl carbamimidothioate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(SCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2331.9Standard polar33892256
2-Aminoethyl carbamimidothioate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2795.6Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2634.9Standard non polar33892256
2-Aminoethyl carbamimidothioate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2500.5Standard polar33892256
2-Aminoethyl carbamimidothioate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2738.9Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2329.8Standard non polar33892256
2-Aminoethyl carbamimidothioate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2476.9Standard polar33892256
2-Aminoethyl carbamimidothioate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(SCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2660.2Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(SCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2318.3Standard non polar33892256
2-Aminoethyl carbamimidothioate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(SCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2335.2Standard polar33892256
2-Aminoethyl carbamimidothioate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3009.9Semi standard non polar33892256
2-Aminoethyl carbamimidothioate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2595.6Standard non polar33892256
2-Aminoethyl carbamimidothioate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2387.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminoethyl carbamimidothioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9000000000-89e0a26629de2493f75e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminoethyl carbamimidothioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoethyl carbamimidothioate 10V, Positive-QTOFsplash10-0fb9-9600000000-a7b0764e1825aaad180d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoethyl carbamimidothioate 20V, Positive-QTOFsplash10-004i-9000000000-30f9f1698c06d2e3d1632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoethyl carbamimidothioate 40V, Positive-QTOFsplash10-0a4i-9000000000-47f0ff3dbe820aeee49b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoethyl carbamimidothioate 10V, Negative-QTOFsplash10-00or-9500000000-1bd5076d87c2f83467a92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoethyl carbamimidothioate 20V, Negative-QTOFsplash10-0ab9-9000000000-83646e6e565e89908ce82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoethyl carbamimidothioate 40V, Negative-QTOFsplash10-0006-9000000000-92ca4300a9f35923cdfc2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
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 ID1959
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2039
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 ]