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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:56:45 UTC

Update Date

2021-09-26 23:16:19 UTC

HMDB ID

HMDB0259036

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-

Description

Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-, also known as 5-phenyl-3-thioureido-1,2,4-thiadiazole, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)- 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

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


  Mrv1652309112122572D          

 15 16  0  0  0  0            999 V2000
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.1080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    0.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259036

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=S)NC1=NSC(=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N4S2/c10-8(14)12-9-11-7(15-13-9)6-4-2-1-3-5-6/h1-5H,(H3,10,12,13,14)

> <INCHI_KEY>
SYUDBTUGKORDCD-UHFFFAOYSA-N

> <FORMULA>
C9H8N4S2

> <MOLECULAR_WEIGHT>
236.31

> <EXACT_MASS>
236.019038622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
24.011399120490598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5-phenyl-1,2,4-thiadiazol-3-yl)thiourea

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.830635288666666

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.191766421221928

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8609041009613158

> <JCHEM_POLAR_SURFACE_AREA>
63.83

> <JCHEM_REFRACTIVITY>
77.65790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-phenyl-1,2,4-thiadiazol-3-ylthiourea

> <JCHEM_VEBER_RULE>
0

$$$$

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       1.334  11.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   8.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  10.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.580   5.565   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.104   4.100   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.564   4.100   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       0.088   5.565   0.000  0.00  0.00           S+0
HETATM   12  N   UNK     0       3.009   2.854   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.382   1.447   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       3.288   0.202   0.000  0.00  0.00           S+0
HETATM   15  N   UNK     0       0.851   1.286   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(5-Phenyl-2,3-dihydro-1,2,4-thiadiazol-3-ylidene)carbamimidothioate	HMDB
5-Phenyl-3-thioureido-1,2,4-thiadiazole	MeSH

Chemical Formula

C₉H₈N₄S₂

Average Molecular Weight

236.31

Monoisotopic Molecular Weight

236.019038622

IUPAC Name

(5-phenyl-1,2,4-thiadiazol-3-yl)thiourea

Traditional Name

5-phenyl-1,2,4-thiadiazol-3-ylthiourea

CAS Registry Number

Not Available

SMILES

NC(=S)NC1=NSC(=N1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H8N4S2/c10-8(14)12-9-11-7(15-13-9)6-4-2-1-3-5-6/h1-5H,(H3,10,12,13,14)

InChI Key

SYUDBTUGKORDCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Heteroaromatic compound
Thiadiazole
Azole
Thiourea
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.15	ALOGPS
logP	2.83	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	-0.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.66 m³·mol⁻¹	ChemAxon
Polarizability	24.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	155.145	30932474
DeepCCS	[M-H]-	152.787	30932474
DeepCCS	[M-2H]-	186.619	30932474
DeepCCS	[M+Na]+	161.393	30932474
AllCCS	[M+H]+	149.4	32859911
AllCCS	[M+H-H2O]+	145.5	32859911
AllCCS	[M+NH4]+	153.1	32859911
AllCCS	[M+Na]+	154.1	32859911
AllCCS	[M-H]-	148.6	32859911
AllCCS	[M+Na-2H]-	148.7	32859911
AllCCS	[M+HCOO]-	148.9	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.	3.85 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6548 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1988.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	395.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	129.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	248.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	260.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	419.3 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	621.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	191.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1012.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	376.3 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	1225.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	353.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	509.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	212.1 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	151.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-	NC(=S)NC1=NSC(=N1)C1=CC=CC=C1	3633.1	Standard polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-	NC(=S)NC1=NSC(=N1)C1=CC=CC=C1	2114.8	Standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-	NC(=S)NC1=NSC(=N1)C1=CC=CC=C1	2738.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,1TMS,isomer #1	C[Si](C)(C)NC(=S)NC1=NSC(C2=CC=CC=C2)=N1	2641.7	Semi standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,1TMS,isomer #1	C[Si](C)(C)NC(=S)NC1=NSC(C2=CC=CC=C2)=N1	2353.8	Standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,1TMS,isomer #1	C[Si](C)(C)NC(=S)NC1=NSC(C2=CC=CC=C2)=N1	3644.0	Standard polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,1TMS,isomer #2	C[Si](C)(C)N(C(N)=S)C1=NSC(C2=CC=CC=C2)=N1	2501.6	Semi standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,1TMS,isomer #2	C[Si](C)(C)N(C(N)=S)C1=NSC(C2=CC=CC=C2)=N1	2438.4	Standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,1TMS,isomer #2	C[Si](C)(C)N(C(N)=S)C1=NSC(C2=CC=CC=C2)=N1	3530.0	Standard polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,2TMS,isomer #1	C[Si](C)(C)N(C(=S)NC1=NSC(C2=CC=CC=C2)=N1)[Si](C)(C)C	2610.2	Semi standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,2TMS,isomer #1	C[Si](C)(C)N(C(=S)NC1=NSC(C2=CC=CC=C2)=N1)[Si](C)(C)C	2570.8	Standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,2TMS,isomer #1	C[Si](C)(C)N(C(=S)NC1=NSC(C2=CC=CC=C2)=N1)[Si](C)(C)C	3474.8	Standard polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,2TMS,isomer #2	C[Si](C)(C)NC(=S)N(C1=NSC(C2=CC=CC=C2)=N1)[Si](C)(C)C	2559.1	Semi standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,2TMS,isomer #2	C[Si](C)(C)NC(=S)N(C1=NSC(C2=CC=CC=C2)=N1)[Si](C)(C)C	2461.3	Standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,2TMS,isomer #2	C[Si](C)(C)NC(=S)N(C1=NSC(C2=CC=CC=C2)=N1)[Si](C)(C)C	3211.6	Standard polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,3TMS,isomer #1	C[Si](C)(C)N(C(=S)N([Si](C)(C)C)[Si](C)(C)C)C1=NSC(C2=CC=CC=C2)=N1	2553.4	Semi standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,3TMS,isomer #1	C[Si](C)(C)N(C(=S)N([Si](C)(C)C)[Si](C)(C)C)C1=NSC(C2=CC=CC=C2)=N1	2597.4	Standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,3TMS,isomer #1	C[Si](C)(C)N(C(=S)N([Si](C)(C)C)[Si](C)(C)C)C1=NSC(C2=CC=CC=C2)=N1	2972.1	Standard polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)NC1=NSC(C2=CC=CC=C2)=N1	2858.7	Semi standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)NC1=NSC(C2=CC=CC=C2)=N1	2578.9	Standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)NC1=NSC(C2=CC=CC=C2)=N1	3688.4	Standard polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=S)C1=NSC(C2=CC=CC=C2)=N1	2732.8	Semi standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=S)C1=NSC(C2=CC=CC=C2)=N1	2662.4	Standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=S)C1=NSC(C2=CC=CC=C2)=N1	3580.2	Standard polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)NC1=NSC(C2=CC=CC=C2)=N1)[Si](C)(C)C(C)(C)C	3018.0	Semi standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)NC1=NSC(C2=CC=CC=C2)=N1)[Si](C)(C)C(C)(C)C	2961.9	Standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)NC1=NSC(C2=CC=CC=C2)=N1)[Si](C)(C)C(C)(C)C	3510.6	Standard polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N(C1=NSC(C2=CC=CC=C2)=N1)[Si](C)(C)C(C)(C)C	2978.3	Semi standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N(C1=NSC(C2=CC=CC=C2)=N1)[Si](C)(C)C(C)(C)C	2889.0	Standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N(C1=NSC(C2=CC=CC=C2)=N1)[Si](C)(C)C(C)(C)C	3287.8	Standard polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=NSC(C2=CC=CC=C2)=N1	3213.9	Semi standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=NSC(C2=CC=CC=C2)=N1	3183.4	Standard non polar	33892256
Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=NSC(C2=CC=CC=C2)=N1	3183.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-4930000000-9c2fe382b944bbbfa03a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8013315

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9837595

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)- (HMDB0259036)

MOL for HMDB0259036 (Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-)

3D MOL for HMDB0259036 (Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-)

3D SDF for HMDB0259036 (Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-)

3D-SDF for HMDB0259036 (Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-)

PDB for HMDB0259036 (Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-)

3D PDB for HMDB0259036 (Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-)

SMILES for HMDB0259036 (Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-)

INCHI for HMDB0259036 (Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-)

Structure for HMDB0259036 (Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-)

3D Structure for HMDB0259036 (Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra