ContaminantDB: N,N-Diethylthiourea

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:58:49 UTC

Update Date

2016-11-09 01:13:56 UTC

Accession Number

CHEM009133

Identification

Common Name

N,N-Diethylthiourea

Class

Small Molecule

Description

Thiourea in which each nitrogen carries an ethyl substituent.

Contaminant Sources

HPV EPA Chemicals
IARC Carcinogens Group 3
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-Diethyl-2-thiourea	ChEBI
1,3-Diethylthiourea	ChEBI
DETU	ChEBI
Diethylthiourea	ChEBI
N,N'-diethylthiocarbamide	ChEBI
N,N-Diethyl-2-thiourea	ChEBI
Pennzone e	ChEBI
Thiate H	ChEBI
Thiic acid H	Generator

Chemical Formula

C₅H₁₂N₂S

Average Molecular Mass

132.230 g/mol

Monoisotopic Mass

132.072 g/mol

CAS Registry Number

105-55-5

IUPAC Name

N,N'-diethylcarbamimidothioic acid

Traditional Name

N,N'-diethylcarbamimidothioic acid

SMILES

CCNC(S)=NCC

InChI Identifier

InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)

InChI Key

FLVIGYVXZHLUHP-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
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

thioureas (CHEBI:82448 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.38 g/L	ALOGPS
logP	1.82	ALOGPS
logP	1.88	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.01	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	24.39 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	39.08 m³·mol⁻¹	ChemAxon
Polarizability	15.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-2900000000-33d78b11fbea6a9ec5a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053v-9600000000-85c976cf92bd28881910	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-b042d120f9e873849220	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001u-9400000000-c251bd247686236a1843	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-f7a1807e310f80f83907	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-242026bb73ed7f5ed29f	Spectrum