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Showing metabocard for N-Methylthiourea (HMDB0255194)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:46:21 UTC
Update Date2022-11-23 22:29:17 UTC
HMDB IDHMDB0255194
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Methylthiourea
DescriptionN-METHYLTHIOUREA belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea with a thiocarbonyl group. Based on a literature review a significant number of articles have been published on N-METHYLTHIOUREA. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-methylthiourea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Methylthiourea 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 HMDB0255194 (N-Methylthiourea)


  Mrv1652309112116462D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
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3D MOL for HMDB0255194 (N-Methylthiourea)

HMDB0255194
     RDKit          3D
N-METHYLTHIOUREA
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.2944   -0.4749    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    0.7237   -0.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    0.7060   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -0.4635    0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    2.0653   -0.8402 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701   -1.1525    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -0.1851    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -1.0012   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.5898   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -1.4156   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -0.3922    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
M  END
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3D SDF for HMDB0255194 (N-Methylthiourea)


  Mrv1652309112116462D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255194

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5)

> <INCHI_KEY>
KQJQICVXLJTWQD-UHFFFAOYSA-N

> <FORMULA>
C2H6N2S

> <MOLECULAR_WEIGHT>
90.14

> <EXACT_MASS>
90.025169375

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
9.164604104839118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylthiourea

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.25028821166666665

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.513826003253108

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.860182482126852

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
26.0302

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylthiourea

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0255194 (N-Methylthiourea)

HMDB0255194
     RDKit          3D
N-METHYLTHIOUREA
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.2944   -0.4749    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    0.7237   -0.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    0.7060   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -0.4635    0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    2.0653   -0.8402 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701   -1.1525    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -0.1851    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -1.0012   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.5898   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -1.4156   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -0.3922    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
M  END
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PDB for HMDB0255194 (N-Methylthiourea)

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       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       2.310  -1.334   0.000  0.00  0.00           S+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0255194 (N-Methylthiourea)

COMPND    HMDB0255194
HETATM    1  C1  UNL     1      -1.294  -0.475   0.257  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.614   0.724  -0.205  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.790   0.706  -0.320  1.00  0.00           C  
HETATM    4  N2  UNL     1       1.526  -0.463   0.010  1.00  0.00           N  
HETATM    5  S1  UNL     1       1.523   2.065  -0.840  1.00  0.00           S  
HETATM    6  H1  UNL     1      -0.570  -1.152   0.747  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.046  -0.185   1.045  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.831  -1.001  -0.545  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.132   1.590  -0.452  1.00  0.00           H  
HETATM   10  H5  UNL     1       1.314  -1.416  -0.362  1.00  0.00           H  
HETATM   11  H6  UNL     1       2.335  -0.392   0.664  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9
CONECT    3    4    5    5
CONECT    4   10   11
END
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SMILES for HMDB0255194 (N-Methylthiourea)

CNC(N)=S
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INCHI for HMDB0255194 (N-Methylthiourea)

InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC2H6N2S
Average Molecular Weight90.14
Monoisotopic Molecular Weight90.025169375
IUPAC Namemethylthiourea
Traditional NameN-methylthiourea
CAS Registry NumberNot Available
SMILES
CNC(N)=S
InChI Identifier
InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5)
InChI KeyKQJQICVXLJTWQD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea with a thiocarbonyl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioureas
Sub ClassNot Available
Direct ParentThioureas
Alternative Parents
Substituents
  • Thiourea
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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-0.75ALOGPS
logP-0.25ChemAxon
logS-0.65ALOGPS
pKa (Strongest Acidic)14.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area38.05 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.03 m³·mol⁻¹ChemAxon
Polarizability9.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+121.41130932474
DeepCCS[M-H]-119.51530932474
DeepCCS[M-2H]-154.89730932474
DeepCCS[M+Na]+128.97530932474
AllCCS[M+H]+126.832859911
AllCCS[M+H-H2O]+122.632859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+131.932859911
AllCCS[M-H]-135.232859911
AllCCS[M+Na-2H]-141.032859911
AllCCS[M+HCOO]-147.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-METHYLTHIOUREACNC(N)=S1991.3Standard polar33892256
N-METHYLTHIOUREACNC(N)=S940.6Standard non polar33892256
N-METHYLTHIOUREACNC(N)=S1356.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-METHYLTHIOUREA,1TMS,isomer #1CNC(=S)N[Si](C)(C)C1337.8Semi standard non polar33892256
N-METHYLTHIOUREA,1TMS,isomer #1CNC(=S)N[Si](C)(C)C1177.5Standard non polar33892256
N-METHYLTHIOUREA,1TMS,isomer #1CNC(=S)N[Si](C)(C)C2003.1Standard polar33892256
N-METHYLTHIOUREA,1TMS,isomer #2CN(C(N)=S)[Si](C)(C)C1253.5Semi standard non polar33892256
N-METHYLTHIOUREA,1TMS,isomer #2CN(C(N)=S)[Si](C)(C)C1219.4Standard non polar33892256
N-METHYLTHIOUREA,1TMS,isomer #2CN(C(N)=S)[Si](C)(C)C1879.3Standard polar33892256
N-METHYLTHIOUREA,2TMS,isomer #1CN(C(=S)N[Si](C)(C)C)[Si](C)(C)C1347.6Semi standard non polar33892256
N-METHYLTHIOUREA,2TMS,isomer #1CN(C(=S)N[Si](C)(C)C)[Si](C)(C)C1318.8Standard non polar33892256
N-METHYLTHIOUREA,2TMS,isomer #1CN(C(=S)N[Si](C)(C)C)[Si](C)(C)C1674.0Standard polar33892256
N-METHYLTHIOUREA,2TMS,isomer #2CNC(=S)N([Si](C)(C)C)[Si](C)(C)C1327.9Semi standard non polar33892256
N-METHYLTHIOUREA,2TMS,isomer #2CNC(=S)N([Si](C)(C)C)[Si](C)(C)C1340.7Standard non polar33892256
N-METHYLTHIOUREA,2TMS,isomer #2CNC(=S)N([Si](C)(C)C)[Si](C)(C)C1759.8Standard polar33892256
N-METHYLTHIOUREA,3TMS,isomer #1CN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1445.1Semi standard non polar33892256
N-METHYLTHIOUREA,3TMS,isomer #1CN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1468.0Standard non polar33892256
N-METHYLTHIOUREA,3TMS,isomer #1CN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1478.1Standard polar33892256
N-METHYLTHIOUREA,1TBDMS,isomer #1CNC(=S)N[Si](C)(C)C(C)(C)C1527.7Semi standard non polar33892256
N-METHYLTHIOUREA,1TBDMS,isomer #1CNC(=S)N[Si](C)(C)C(C)(C)C1383.8Standard non polar33892256
N-METHYLTHIOUREA,1TBDMS,isomer #1CNC(=S)N[Si](C)(C)C(C)(C)C2145.1Standard polar33892256
N-METHYLTHIOUREA,1TBDMS,isomer #2CN(C(N)=S)[Si](C)(C)C(C)(C)C1438.7Semi standard non polar33892256
N-METHYLTHIOUREA,1TBDMS,isomer #2CN(C(N)=S)[Si](C)(C)C(C)(C)C1446.7Standard non polar33892256
N-METHYLTHIOUREA,1TBDMS,isomer #2CN(C(N)=S)[Si](C)(C)C(C)(C)C2045.8Standard polar33892256
N-METHYLTHIOUREA,2TBDMS,isomer #1CN(C(=S)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1786.9Semi standard non polar33892256
N-METHYLTHIOUREA,2TBDMS,isomer #1CN(C(=S)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1730.2Standard non polar33892256
N-METHYLTHIOUREA,2TBDMS,isomer #1CN(C(=S)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1855.8Standard polar33892256
N-METHYLTHIOUREA,2TBDMS,isomer #2CNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1792.1Semi standard non polar33892256
N-METHYLTHIOUREA,2TBDMS,isomer #2CNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1741.0Standard non polar33892256
N-METHYLTHIOUREA,2TBDMS,isomer #2CNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1877.3Standard polar33892256
N-METHYLTHIOUREA,3TBDMS,isomer #1CN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2081.0Semi standard non polar33892256
N-METHYLTHIOUREA,3TBDMS,isomer #1CN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2060.4Standard non polar33892256
N-METHYLTHIOUREA,3TBDMS,isomer #1CN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1852.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylthiourea GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-22a862e5aaf9fad8931e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylthiourea GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID2005903
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11720
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 ]