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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:14:37 UTC

Update Date

2021-09-26 22:55:06 UTC

HMDB ID

HMDB0246208

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(2-Aminoethyl)thiourea

Description

1-(2-Aminoethyl)thiourea, also known as ae-itu or aminoethyl-isothiourea, 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 very few articles have been published on 1-(2-Aminoethyl)thiourea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2-aminoethyl)thiourea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2-Aminoethyl)thiourea 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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
AE-itu	HMDB
Aminoethyl-isothiourea	HMDB

Chemical Formula

C₃H₉N₃S

Average Molecular Weight

119.19

Monoisotopic Molecular Weight

119.051718476

IUPAC Name

(2-aminoethyl)thiourea

Traditional Name

2-aminoethylthiourea

CAS Registry Number

Not Available

SMILES

NCCNC(N)=S

InChI Identifier

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

InChI Key

OBZQBTMCGHWOBR-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.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioureas

Sub Class

Not Available

Direct Parent

Thioureas

Alternative Parents

Substituents

Thiourea
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-1.4	ALOGPS
logP	-1	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	14.75	ChemAxon
pKa (Strongest Basic)	9.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	33.98 m³·mol⁻¹	ChemAxon
Polarizability	12.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	127.235	30932474
DeepCCS	[M-H]-	125.34	30932474
DeepCCS	[M-2H]-	160.715	30932474
DeepCCS	[M+Na]+	135.01	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Aminoethyl)thiourea	NCCNC(N)=S	2212.7	Standard polar	33892256
1-(2-Aminoethyl)thiourea	NCCNC(N)=S	1252.7	Standard non polar	33892256
1-(2-Aminoethyl)thiourea	NCCNC(N)=S	1710.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Aminoethyl)thiourea,1TMS,isomer #1	C[Si](C)(C)NCCNC(N)=S	1624.9	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,1TMS,isomer #1	C[Si](C)(C)NCCNC(N)=S	1435.7	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,1TMS,isomer #1	C[Si](C)(C)NCCNC(N)=S	2703.1	Standard polar	33892256
1-(2-Aminoethyl)thiourea,1TMS,isomer #2	C[Si](C)(C)NC(=S)NCCN	1642.2	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,1TMS,isomer #2	C[Si](C)(C)NC(=S)NCCN	1361.1	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,1TMS,isomer #2	C[Si](C)(C)NC(=S)NCCN	2798.4	Standard polar	33892256
1-(2-Aminoethyl)thiourea,1TMS,isomer #3	C[Si](C)(C)N(CCN)C(N)=S	1571.8	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,1TMS,isomer #3	C[Si](C)(C)N(CCN)C(N)=S	1432.8	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,1TMS,isomer #3	C[Si](C)(C)N(CCN)C(N)=S	2703.3	Standard polar	33892256
1-(2-Aminoethyl)thiourea,2TMS,isomer #1	C[Si](C)(C)NCCNC(=S)N[Si](C)(C)C	1765.9	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TMS,isomer #1	C[Si](C)(C)NCCNC(=S)N[Si](C)(C)C	1562.9	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TMS,isomer #1	C[Si](C)(C)NCCNC(=S)N[Si](C)(C)C	2566.3	Standard polar	33892256
1-(2-Aminoethyl)thiourea,2TMS,isomer #2	C[Si](C)(C)N(CCNC(N)=S)[Si](C)(C)C	1821.5	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TMS,isomer #2	C[Si](C)(C)N(CCNC(N)=S)[Si](C)(C)C	1698.6	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TMS,isomer #2	C[Si](C)(C)N(CCNC(N)=S)[Si](C)(C)C	2767.2	Standard polar	33892256
1-(2-Aminoethyl)thiourea,2TMS,isomer #3	C[Si](C)(C)NCCN(C(N)=S)[Si](C)(C)C	1688.6	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TMS,isomer #3	C[Si](C)(C)NCCN(C(N)=S)[Si](C)(C)C	1634.1	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TMS,isomer #3	C[Si](C)(C)NCCN(C(N)=S)[Si](C)(C)C	2433.1	Standard polar	33892256
1-(2-Aminoethyl)thiourea,2TMS,isomer #4	C[Si](C)(C)N(C(=S)NCCN)[Si](C)(C)C	1725.5	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TMS,isomer #4	C[Si](C)(C)N(C(=S)NCCN)[Si](C)(C)C	1578.6	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TMS,isomer #4	C[Si](C)(C)N(C(=S)NCCN)[Si](C)(C)C	2686.0	Standard polar	33892256
1-(2-Aminoethyl)thiourea,2TMS,isomer #5	C[Si](C)(C)NC(=S)N(CCN)[Si](C)(C)C	1634.4	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TMS,isomer #5	C[Si](C)(C)NC(=S)N(CCN)[Si](C)(C)C	1628.7	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TMS,isomer #5	C[Si](C)(C)NC(=S)N(CCN)[Si](C)(C)C	2413.0	Standard polar	33892256
1-(2-Aminoethyl)thiourea,3TMS,isomer #1	C[Si](C)(C)NC(=S)NCCN([Si](C)(C)C)[Si](C)(C)C	1904.3	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TMS,isomer #1	C[Si](C)(C)NC(=S)NCCN([Si](C)(C)C)[Si](C)(C)C	1757.2	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TMS,isomer #1	C[Si](C)(C)NC(=S)NCCN([Si](C)(C)C)[Si](C)(C)C	2471.6	Standard polar	33892256
1-(2-Aminoethyl)thiourea,3TMS,isomer #2	C[Si](C)(C)NCCN(C(=S)N[Si](C)(C)C)[Si](C)(C)C	1723.9	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TMS,isomer #2	C[Si](C)(C)NCCN(C(=S)N[Si](C)(C)C)[Si](C)(C)C	1709.9	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TMS,isomer #2	C[Si](C)(C)NCCN(C(=S)N[Si](C)(C)C)[Si](C)(C)C	2150.5	Standard polar	33892256
1-(2-Aminoethyl)thiourea,3TMS,isomer #3	C[Si](C)(C)NCCNC(=S)N([Si](C)(C)C)[Si](C)(C)C	1762.9	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TMS,isomer #3	C[Si](C)(C)NCCNC(=S)N([Si](C)(C)C)[Si](C)(C)C	1696.5	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TMS,isomer #3	C[Si](C)(C)NCCNC(=S)N([Si](C)(C)C)[Si](C)(C)C	2190.5	Standard polar	33892256
1-(2-Aminoethyl)thiourea,3TMS,isomer #4	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C(N)=S	1822.0	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TMS,isomer #4	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C(N)=S	1828.1	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TMS,isomer #4	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C(N)=S	2437.3	Standard polar	33892256
1-(2-Aminoethyl)thiourea,3TMS,isomer #5	C[Si](C)(C)N(CCN)C(=S)N([Si](C)(C)C)[Si](C)(C)C	1661.1	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TMS,isomer #5	C[Si](C)(C)N(CCN)C(=S)N([Si](C)(C)C)[Si](C)(C)C	1825.2	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TMS,isomer #5	C[Si](C)(C)N(CCN)C(=S)N([Si](C)(C)C)[Si](C)(C)C	2178.5	Standard polar	33892256
1-(2-Aminoethyl)thiourea,4TMS,isomer #1	C[Si](C)(C)N(CCNC(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1956.3	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,4TMS,isomer #1	C[Si](C)(C)N(CCNC(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1882.1	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,4TMS,isomer #1	C[Si](C)(C)N(CCNC(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2126.6	Standard polar	33892256
1-(2-Aminoethyl)thiourea,4TMS,isomer #2	C[Si](C)(C)NC(=S)N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1875.6	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,4TMS,isomer #2	C[Si](C)(C)NC(=S)N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1820.2	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,4TMS,isomer #2	C[Si](C)(C)NC(=S)N(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2085.7	Standard polar	33892256
1-(2-Aminoethyl)thiourea,4TMS,isomer #3	C[Si](C)(C)NCCN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1791.6	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,4TMS,isomer #3	C[Si](C)(C)NCCN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1878.5	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,4TMS,isomer #3	C[Si](C)(C)NCCN(C(=S)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1873.4	Standard polar	33892256
1-(2-Aminoethyl)thiourea,5TMS,isomer #1	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C(=S)N([Si](C)(C)C)[Si](C)(C)C	1986.5	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,5TMS,isomer #1	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C(=S)N([Si](C)(C)C)[Si](C)(C)C	1960.3	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,5TMS,isomer #1	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C(=S)N([Si](C)(C)C)[Si](C)(C)C	1850.8	Standard polar	33892256
1-(2-Aminoethyl)thiourea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC(N)=S	1823.3	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC(N)=S	1707.0	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC(N)=S	2897.9	Standard polar	33892256
1-(2-Aminoethyl)thiourea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)NCCN	1833.2	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)NCCN	1562.9	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)NCCN	2865.7	Standard polar	33892256
1-(2-Aminoethyl)thiourea,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCN)C(N)=S	1723.8	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCN)C(N)=S	1661.0	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCN)C(N)=S	2784.1	Standard polar	33892256
1-(2-Aminoethyl)thiourea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC(=S)N[Si](C)(C)C(C)(C)C	2225.8	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC(=S)N[Si](C)(C)C(C)(C)C	1971.7	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC(=S)N[Si](C)(C)C(C)(C)C	2552.3	Standard polar	33892256
1-(2-Aminoethyl)thiourea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCNC(N)=S)[Si](C)(C)C(C)(C)C	2192.0	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCNC(N)=S)[Si](C)(C)C(C)(C)C	2086.3	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCNC(N)=S)[Si](C)(C)C(C)(C)C	2782.3	Standard polar	33892256
1-(2-Aminoethyl)thiourea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(C(N)=S)[Si](C)(C)C(C)(C)C	2135.2	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(C(N)=S)[Si](C)(C)C(C)(C)C	2073.8	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(C(N)=S)[Si](C)(C)C(C)(C)C	2546.4	Standard polar	33892256
1-(2-Aminoethyl)thiourea,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=S)NCCN)[Si](C)(C)C(C)(C)C	2115.2	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=S)NCCN)[Si](C)(C)C(C)(C)C	1982.6	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=S)NCCN)[Si](C)(C)C(C)(C)C	2588.7	Standard polar	33892256
1-(2-Aminoethyl)thiourea,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=S)N(CCN)[Si](C)(C)C(C)(C)C	2062.6	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=S)N(CCN)[Si](C)(C)C(C)(C)C	2007.8	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=S)N(CCN)[Si](C)(C)C(C)(C)C	2426.9	Standard polar	33892256
1-(2-Aminoethyl)thiourea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2530.9	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2310.1	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2538.7	Standard polar	33892256
1-(2-Aminoethyl)thiourea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(C(=S)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2406.2	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(C(=S)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2281.4	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(C(=S)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2362.5	Standard polar	33892256
1-(2-Aminoethyl)thiourea,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2425.7	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2292.2	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2363.8	Standard polar	33892256
1-(2-Aminoethyl)thiourea,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=S	2448.6	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=S	2414.0	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=S	2588.5	Standard polar	33892256
1-(2-Aminoethyl)thiourea,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCN)C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2324.1	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCN)C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2345.0	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCN)C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2336.0	Standard polar	33892256
1-(2-Aminoethyl)thiourea,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2788.1	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2600.8	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2431.9	Standard polar	33892256
1-(2-Aminoethyl)thiourea,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2733.1	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2542.3	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2430.5	Standard polar	33892256
1-(2-Aminoethyl)thiourea,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2658.7	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2575.8	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2303.3	Standard polar	33892256
1-(2-Aminoethyl)thiourea,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3000.0	Semi standard non polar	33892256
1-(2-Aminoethyl)thiourea,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2809.6	Standard non polar	33892256
1-(2-Aminoethyl)thiourea,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2351.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Aminoethyl)thiourea GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9000000000-8bc310af452c7c791ecc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Aminoethyl)thiourea 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 - 1-(2-Aminoethyl)thiourea 10V, Positive-QTOF	splash10-0uk9-1900000000-06d6dd119544cdb9eda0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Aminoethyl)thiourea 20V, Positive-QTOF	splash10-0zfr-9600000000-47860bb29f355a33643c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Aminoethyl)thiourea 40V, Positive-QTOF	splash10-0a4i-9000000000-caea1b4266e1170df2f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Aminoethyl)thiourea 10V, Negative-QTOF	splash10-0aor-9400000000-af130a8fe988e387cf81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Aminoethyl)thiourea 20V, Negative-QTOF	splash10-0a4i-9000000000-286b63d3516de7d14a12	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Aminoethyl)thiourea 40V, Negative-QTOF	splash10-0a4i-9000000000-286b63d3516de7d14a12	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

13989309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13191194

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 1-(2-Aminoethyl)thiourea (HMDB0246208)

MOL for HMDB0246208 (1-(2-Aminoethyl)thiourea)

3D MOL for HMDB0246208 (1-(2-Aminoethyl)thiourea)

3D SDF for HMDB0246208 (1-(2-Aminoethyl)thiourea)

3D-SDF for HMDB0246208 (1-(2-Aminoethyl)thiourea)

PDB for HMDB0246208 (1-(2-Aminoethyl)thiourea)

3D PDB for HMDB0246208 (1-(2-Aminoethyl)thiourea)

SMILES for HMDB0246208 (1-(2-Aminoethyl)thiourea)

INCHI for HMDB0246208 (1-(2-Aminoethyl)thiourea)

Structure for HMDB0246208 (1-(2-Aminoethyl)thiourea)

3D Structure for HMDB0246208 (1-(2-Aminoethyl)thiourea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra