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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:04:22 UTC

Update Date

2021-09-26 22:53:05 UTC

HMDB ID

HMDB0244954

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzenesulfonamidothiourea

Description

Benzenesulfonamidothiourea belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review a significant number of articles have been published on Benzenesulfonamidothiourea. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzenesulfonamidothiourea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzenesulfonamidothiourea 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


  Mrv1652309112100042D          

 14 14  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244954

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=S)NNS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O2S2/c8-7(13)9-10-14(11,12)6-4-2-1-3-5-6/h1-5,10H,(H3,8,9,13)

> <INCHI_KEY>
JWPWVPPTDSULMI-UHFFFAOYSA-N

> <FORMULA>
C7H9N3O2S2

> <MOLECULAR_WEIGHT>
231.29

> <EXACT_MASS>
231.01361889

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.71523121197403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzenesulfonamidothiourea

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.5461512676666666

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.989486637457116

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.349392588169253

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
57.749399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzenesulfonamidothiourea

> <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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -1.334   8.470   0.000  0.00  0.00           S+0
HETATM   14  N   UNK     0       1.334   8.470   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    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benzenesulphonamidothiourea	Generator

Chemical Formula

C₇H₉N₃O₂S₂

Average Molecular Weight

231.29

Monoisotopic Molecular Weight

231.01361889

IUPAC Name

benzenesulfonamidothiourea

Traditional Name

benzenesulfonamidothiourea

CAS Registry Number

Not Available

SMILES

NC(=S)NNS(=O)(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C7H9N3O2S2/c8-7(13)9-10-14(11,12)6-4-2-1-3-5-6/h1-5,10H,(H3,8,9,13)

InChI Key

JWPWVPPTDSULMI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Hydrazinosulfonyl compound
Sulfonohydrazide
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.17	ALOGPS
logP	0.55	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	5.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	84.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.75 m³·mol⁻¹	ChemAxon
Polarizability	21.72 Å³	ChemAxon
Number of Rings	1	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]+	142.677	30932474
DeepCCS	[M-H]-	140.282	30932474
DeepCCS	[M-2H]-	174.159	30932474
DeepCCS	[M+Na]+	148.778	30932474
AllCCS	[M+H]+	148.7	32859911
AllCCS	[M+H-H2O]+	144.9	32859911
AllCCS	[M+NH4]+	152.3	32859911
AllCCS	[M+Na]+	153.3	32859911
AllCCS	[M-H]-	143.8	32859911
AllCCS	[M+Na-2H]-	144.6	32859911
AllCCS	[M+HCOO]-	145.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.6841 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.34 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1044.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	319.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	81.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	270.8 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	409.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	517.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	732.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	207.3 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	943.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	223.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	472.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	296.2 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	254.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzenesulfonamidothiourea	NC(=S)NNS(=O)(=O)C1=CC=CC=C1	4111.5	Standard polar	33892256
Benzenesulfonamidothiourea	NC(=S)NNS(=O)(=O)C1=CC=CC=C1	1902.7	Standard non polar	33892256
Benzenesulfonamidothiourea	NC(=S)NNS(=O)(=O)C1=CC=CC=C1	2517.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzenesulfonamidothiourea,1TMS,isomer #1	C[Si](C)(C)NC(=S)NNS(=O)(=O)C1=CC=CC=C1	2384.8	Semi standard non polar	33892256
Benzenesulfonamidothiourea,1TMS,isomer #1	C[Si](C)(C)NC(=S)NNS(=O)(=O)C1=CC=CC=C1	2057.7	Standard non polar	33892256
Benzenesulfonamidothiourea,1TMS,isomer #1	C[Si](C)(C)NC(=S)NNS(=O)(=O)C1=CC=CC=C1	3675.5	Standard polar	33892256
Benzenesulfonamidothiourea,1TMS,isomer #2	C[Si](C)(C)N(NS(=O)(=O)C1=CC=CC=C1)C(N)=S	2306.4	Semi standard non polar	33892256
Benzenesulfonamidothiourea,1TMS,isomer #2	C[Si](C)(C)N(NS(=O)(=O)C1=CC=CC=C1)C(N)=S	2178.9	Standard non polar	33892256
Benzenesulfonamidothiourea,1TMS,isomer #2	C[Si](C)(C)N(NS(=O)(=O)C1=CC=CC=C1)C(N)=S	3698.8	Standard polar	33892256
Benzenesulfonamidothiourea,1TMS,isomer #3	C[Si](C)(C)N(NC(N)=S)S(=O)(=O)C1=CC=CC=C1	2267.6	Semi standard non polar	33892256
Benzenesulfonamidothiourea,1TMS,isomer #3	C[Si](C)(C)N(NC(N)=S)S(=O)(=O)C1=CC=CC=C1	2118.0	Standard non polar	33892256
Benzenesulfonamidothiourea,1TMS,isomer #3	C[Si](C)(C)N(NC(N)=S)S(=O)(=O)C1=CC=CC=C1	3802.4	Standard polar	33892256
Benzenesulfonamidothiourea,2TMS,isomer #1	C[Si](C)(C)N(C(=S)NNS(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C	2443.5	Semi standard non polar	33892256
Benzenesulfonamidothiourea,2TMS,isomer #1	C[Si](C)(C)N(C(=S)NNS(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C	2362.0	Standard non polar	33892256
Benzenesulfonamidothiourea,2TMS,isomer #1	C[Si](C)(C)N(C(=S)NNS(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C	3409.8	Standard polar	33892256
Benzenesulfonamidothiourea,2TMS,isomer #2	C[Si](C)(C)NC(=S)N(NS(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C	2344.3	Semi standard non polar	33892256
Benzenesulfonamidothiourea,2TMS,isomer #2	C[Si](C)(C)NC(=S)N(NS(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C	2274.6	Standard non polar	33892256
Benzenesulfonamidothiourea,2TMS,isomer #2	C[Si](C)(C)NC(=S)N(NS(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C	3296.3	Standard polar	33892256
Benzenesulfonamidothiourea,2TMS,isomer #3	C[Si](C)(C)NC(=S)NN([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	2334.7	Semi standard non polar	33892256
Benzenesulfonamidothiourea,2TMS,isomer #3	C[Si](C)(C)NC(=S)NN([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	2201.8	Standard non polar	33892256
Benzenesulfonamidothiourea,2TMS,isomer #3	C[Si](C)(C)NC(=S)NN([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	3407.7	Standard polar	33892256
Benzenesulfonamidothiourea,2TMS,isomer #4	C[Si](C)(C)N(C(N)=S)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	2213.8	Semi standard non polar	33892256
Benzenesulfonamidothiourea,2TMS,isomer #4	C[Si](C)(C)N(C(N)=S)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	2306.8	Standard non polar	33892256
Benzenesulfonamidothiourea,2TMS,isomer #4	C[Si](C)(C)N(C(N)=S)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	3485.1	Standard polar	33892256
Benzenesulfonamidothiourea,3TMS,isomer #1	C[Si](C)(C)N(NS(=O)(=O)C1=CC=CC=C1)C(=S)N([Si](C)(C)C)[Si](C)(C)C	2358.1	Semi standard non polar	33892256
Benzenesulfonamidothiourea,3TMS,isomer #1	C[Si](C)(C)N(NS(=O)(=O)C1=CC=CC=C1)C(=S)N([Si](C)(C)C)[Si](C)(C)C	2497.1	Standard non polar	33892256
Benzenesulfonamidothiourea,3TMS,isomer #1	C[Si](C)(C)N(NS(=O)(=O)C1=CC=CC=C1)C(=S)N([Si](C)(C)C)[Si](C)(C)C	2989.3	Standard polar	33892256
Benzenesulfonamidothiourea,3TMS,isomer #2	C[Si](C)(C)N(C(=S)NN([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C	2349.6	Semi standard non polar	33892256
Benzenesulfonamidothiourea,3TMS,isomer #2	C[Si](C)(C)N(C(=S)NN([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C	2466.3	Standard non polar	33892256
Benzenesulfonamidothiourea,3TMS,isomer #2	C[Si](C)(C)N(C(=S)NN([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C	3175.0	Standard polar	33892256
Benzenesulfonamidothiourea,3TMS,isomer #3	C[Si](C)(C)NC(=S)N(N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C	2279.6	Semi standard non polar	33892256
Benzenesulfonamidothiourea,3TMS,isomer #3	C[Si](C)(C)NC(=S)N(N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C	2401.4	Standard non polar	33892256
Benzenesulfonamidothiourea,3TMS,isomer #3	C[Si](C)(C)NC(=S)N(N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C	3056.8	Standard polar	33892256
Benzenesulfonamidothiourea,4TMS,isomer #1	C[Si](C)(C)N(C(=S)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	2344.6	Semi standard non polar	33892256
Benzenesulfonamidothiourea,4TMS,isomer #1	C[Si](C)(C)N(C(=S)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	2624.3	Standard non polar	33892256
Benzenesulfonamidothiourea,4TMS,isomer #1	C[Si](C)(C)N(C(=S)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	2838.0	Standard polar	33892256
Benzenesulfonamidothiourea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)NNS(=O)(=O)C1=CC=CC=C1	2653.8	Semi standard non polar	33892256
Benzenesulfonamidothiourea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)NNS(=O)(=O)C1=CC=CC=C1	2311.0	Standard non polar	33892256
Benzenesulfonamidothiourea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)NNS(=O)(=O)C1=CC=CC=C1	3676.1	Standard polar	33892256
Benzenesulfonamidothiourea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NS(=O)(=O)C1=CC=CC=C1)C(N)=S	2568.3	Semi standard non polar	33892256
Benzenesulfonamidothiourea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NS(=O)(=O)C1=CC=CC=C1)C(N)=S	2402.5	Standard non polar	33892256
Benzenesulfonamidothiourea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(NS(=O)(=O)C1=CC=CC=C1)C(N)=S	3725.9	Standard polar	33892256
Benzenesulfonamidothiourea,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(NC(N)=S)S(=O)(=O)C1=CC=CC=C1	2533.5	Semi standard non polar	33892256
Benzenesulfonamidothiourea,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(NC(N)=S)S(=O)(=O)C1=CC=CC=C1	2331.5	Standard non polar	33892256
Benzenesulfonamidothiourea,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(NC(N)=S)S(=O)(=O)C1=CC=CC=C1	3778.3	Standard polar	33892256
Benzenesulfonamidothiourea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)NNS(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2882.9	Semi standard non polar	33892256
Benzenesulfonamidothiourea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)NNS(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2773.6	Standard non polar	33892256
Benzenesulfonamidothiourea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=S)NNS(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3387.7	Standard polar	33892256
Benzenesulfonamidothiourea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N(NS(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2809.0	Semi standard non polar	33892256
Benzenesulfonamidothiourea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N(NS(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2749.4	Standard non polar	33892256
Benzenesulfonamidothiourea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N(NS(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3329.4	Standard polar	33892256
Benzenesulfonamidothiourea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=S)NN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	2813.2	Semi standard non polar	33892256
Benzenesulfonamidothiourea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=S)NN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	2686.4	Standard non polar	33892256
Benzenesulfonamidothiourea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=S)NN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	3413.1	Standard polar	33892256
Benzenesulfonamidothiourea,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=S)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	2713.7	Semi standard non polar	33892256
Benzenesulfonamidothiourea,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=S)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	2751.5	Standard non polar	33892256
Benzenesulfonamidothiourea,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=S)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	3512.3	Standard polar	33892256
Benzenesulfonamidothiourea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NS(=O)(=O)C1=CC=CC=C1)C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3067.3	Semi standard non polar	33892256
Benzenesulfonamidothiourea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NS(=O)(=O)C1=CC=CC=C1)C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3128.4	Standard non polar	33892256
Benzenesulfonamidothiourea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NS(=O)(=O)C1=CC=CC=C1)C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3133.3	Standard polar	33892256
Benzenesulfonamidothiourea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=S)NN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3054.0	Semi standard non polar	33892256
Benzenesulfonamidothiourea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=S)NN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3121.2	Standard non polar	33892256
Benzenesulfonamidothiourea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=S)NN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3250.2	Standard polar	33892256
Benzenesulfonamidothiourea,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=S)N(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2985.7	Semi standard non polar	33892256
Benzenesulfonamidothiourea,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=S)N(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3071.2	Standard non polar	33892256
Benzenesulfonamidothiourea,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=S)N(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3195.6	Standard polar	33892256
Benzenesulfonamidothiourea,4TBDMS,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)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	3282.9	Semi standard non polar	33892256
Benzenesulfonamidothiourea,4TBDMS,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)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	3481.5	Standard non polar	33892256
Benzenesulfonamidothiourea,4TBDMS,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)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	3051.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamidothiourea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvl-9210000000-52468b047133e20bb482	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenesulfonamidothiourea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamidothiourea 10V, Positive-QTOF	splash10-001i-0090000000-bfc26940e87ee58b7e0f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamidothiourea 20V, Positive-QTOF	splash10-0006-4930000000-6a2a612654399116d309	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamidothiourea 40V, Positive-QTOF	splash10-004l-9400000000-47dde4c01fcd8ccdafe9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamidothiourea 10V, Negative-QTOF	splash10-001i-0390000000-0c44de5125bf110ae758	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamidothiourea 20V, Negative-QTOF	splash10-0006-2900000000-d65f32fed17fec6a07ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzenesulfonamidothiourea 40V, Negative-QTOF	splash10-006x-1900000000-65d2bdf6aaaa712b99c5	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

2938143

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

219418

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 Benzenesulfonamidothiourea (HMDB0244954)

MOL for HMDB0244954 (Benzenesulfonamidothiourea)

3D MOL for HMDB0244954 (Benzenesulfonamidothiourea)

3D SDF for HMDB0244954 (Benzenesulfonamidothiourea)

3D-SDF for HMDB0244954 (Benzenesulfonamidothiourea)

PDB for HMDB0244954 (Benzenesulfonamidothiourea)

3D PDB for HMDB0244954 (Benzenesulfonamidothiourea)

SMILES for HMDB0244954 (Benzenesulfonamidothiourea)

INCHI for HMDB0244954 (Benzenesulfonamidothiourea)

Structure for HMDB0244954 (Benzenesulfonamidothiourea)

3D Structure for HMDB0244954 (Benzenesulfonamidothiourea)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra