ContaminantDB: Carbimazole

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:38:17 UTC

Update Date

2016-11-09 01:15:26 UTC

Accession Number

CHEM016605

Identification

Common Name

Carbimazole

Class

Small Molecule

Description

An imidazole antithyroid agent. Carbimazole is metabolized to methimazole, which is responsible for the antithyroid activity.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Athyromazole	ChEBI
Carbethoxymethimazole	ChEBI
Carbimazol	ChEBI
Carbimazolum	ChEBI
Carbinazole	ChEBI
Ethyl 3-methyl-2-thioimidazoline-1-carboxylate	ChEBI
Thyrostat	ChEBI
Carbimazol henning	Kegg
Ethyl 3-methyl-2-thioimidazoline-1-carboxylic acid	Generator
Henning berlin brand OF carbimazole	HMDB
Neo-mercazole	HMDB
Neo-thyreostat	HMDB
Tarbis brand OF carbimazole	HMDB
Carbimazole henning	HMDB
Herbrand brand OF carbimazole	HMDB
Neo tomizol	HMDB
Neomercazole	HMDB
Roche brand OF carbimazole	HMDB
Sanofi synthelabo brand OF carbimazole	HMDB

Chemical Formula

C₇H₁₀N₂O₂S

Average Molecular Mass

186.232 g/mol

Monoisotopic Mass

186.046 g/mol

CAS Registry Number

22232-54-8

IUPAC Name

ethyl 3-methyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-1-carboxylate

Traditional Name

carbimazole

SMILES

CCOC(=O)N1C=CN(C)C1=S

InChI Identifier

InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3

InChI Key

CFOYWRHIYXMDOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Carbonylimidazoles

Alternative Parents

Substituents

Imidazole-1-carbonyl group
Imidazole-2-thione
N-substituted imidazole
Heteroaromatic compound
Carbonic acid derivative
Thiourea
Azacycle
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

carbamate ester (CHEBI:617099 )
imidazoles (CHEBI:617099 )
thioureas (CHEBI:617099 )

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	3.14 g/L	ALOGPS
logP	0.78	ALOGPS
logP	1.35	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.78 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.17 m³·mol⁻¹	ChemAxon
Polarizability	18.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-9800000000-2e330ed34af7d6805540	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-014i-0900000000-c5aaa0a285a7152c688a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-014i-0900000000-c5aaa0a285a7152c688a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-066r-9600000000-5be17fd1f01632c6cb9c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0a4i-9300000000-16b74f9a3d11f6bb48fc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-014i-1900000000-11854a1d68ea7f2eadd7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-014i-4900000000-a77f532e6287ed5f7671	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0900000000-d03c5bb78707544deb24	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-014i-0900000000-d986f63d8ddb8fe7b98c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-8efb8d1fbe7fc1a7a09a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-4900000000-f4b3057782e7db8f051a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9100000000-b5e879644f210d623b8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-65e89752436d63c36374	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9300000000-40a049b6c43878ed4c0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9100000000-f4973203090a82eda608	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-b88a8d120a4c3e96464c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2900000000-bce3206f9004009a58a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-b6859c046396330cc13c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-08caa8807d232304699e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dj-9700000000-e8eb5699a75bd0fa066e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9200000000-8b02cfc0c0779bdd72fc	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum