2Methyl5nitroimidazol2ylethylthiocarbamicacideth
Also known as O-Ethyl [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]carbamothioate, Carbamothioic acid, [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, O-ethyl ester
Key facts
What buyers check first
- CAS number
- 55455-49-7
- Formula
- C9H14N4O3S
- Molar mass
- 258.30 g/mol
- HS code
- 293329
- Category
- Mining and flotation reagents
What is 2Methyl5nitroimidazol2ylethylthiocarbamicacideth?
Plain description, key identifiers and synonyms
2Methyl5nitroimidazol2ylethylthiocarbamicacideth is a chemical substance with the molecular formula C9H14N4O3S and a molar mass of 258.30 g/mol. Its CAS registry number is 55455-49-7. The IUPAC name is O-ethyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- O-ethyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamothioate
- CAS number
- 55455-49-7
- Molecular formula
- C9H14N4O3S
- InChIKey
- YEBWQGZCMKFRQS-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H14N4O3S/c1-3-16-9(17)10-4-5-12-7(2)11-6-8(12)13(14)15/h6H,3-5H2,1-2H3,(H,10,17)
- SMILES (canonical and isomeric)
- CCOC(=S)NCCN1C(=NC=C1[N+](=O)[O-])C
Synonyms
- O-Ethyl [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]carbamothioate
- Carbamothioic acid, [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, O-ethyl ester
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 258.30 g/molcalc.Computed value |
|---|---|
| Exact mass | 258.0787 Dacalc.Computed value |
| LogP (octanol/water) | 1.01calc.Computed value |
| Topological polar surface area | 82.22 Ųcalc.Computed value |
| Hydrogen bond donors | 1calc.Computed value |
| Hydrogen bond acceptors | 5calc.Computed value |
| Rotatable bonds | 5calc.Computed value |
| Heavy atoms | 17calc.Computed value |
| Rings | 1calc.Computed value |
| Aromatic rings | 1calc.Computed value |
| Fraction sp3 carbons | 0.56calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 0calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
![Murcko scaffold of this chemical, c1c[nH]cn1](/scaffold/RAXXELZNTBOGNW-UHFFFAOYSA-N/structure.svg)
Safety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
2Methyl5nitroimidazol2ylethylthiocarbamicacideth suppliers
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2Methyl5nitroimidazol2ylethylthiocarbamicacideth price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code 2Methyl5nitroimidazol2ylethylthiocarbamicacideth is traded under.
Compounds containing an unfused imidazole ring (whether or not hydrogenated) in the…
- United Kingdom13.0%
- United States7.9%
- China6.5%
* Partner reported figures, a lower bound.
The HS code shown for 2Methyl5nitroimidazol2ylethylthiocarbamicacideth is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![Methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate chemical structure, C8H12N4O4, CAS 55455-45-3](/s/MEBCWZZVDBDXJT-UHFFFAOYSA-N.svg)
![N-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl]acetamide chemical structure, C8H12N4O3, CAS 50846-57-6](/s/QNSODODCRAJNSK-UHFFFAOYSA-N.svg)
![Butyl [2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]carbamate chemical structure, C11H18N4O4, CAS 55455-47-5](/s/ZVXJZESMFLSRPN-UHFFFAOYSA-N.svg)
![2-(2-Methyl-5-nitroimidazol-1-yl)-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]acetamide chemical structure, C12H15N7O5, CAS 154094-96-9](/s/KMCIIMXLGQMJCT-UHFFFAOYSA-N.svg)
![Ethyl[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]amine chemical structure, C8H14N4O2, CAS 1859523-78-6](/s/FNOHXDJVOCWSLF-UHFFFAOYSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
![Ethyl 2-{[3-(propionylamino)-1H-1,2,4-triazol-5-yl]sulfanyl}acetate chemical structure, C9H14N4O3S, CAS 866010-99-3](/s/DGXDWMJQECQHKC-UHFFFAOYSA-N.svg)
![5-Thiazolecarboxylic acid, 2-[(aminoiminomethyl)amino]-4-methyl-, 2-methoxyethyl ester chemical structure, C9H14N4O3S, CAS 932156-35-9](/s/SGMCKDOFACZOSM-UHFFFAOYSA-N.svg)
![4-[(2-Hydrazinopyridin-3-yl)sulfonyl]morpholine chemical structure, C9H14N4O3S, CAS 74186-30-4](/s/XOMYEJOXHUVXBJ-UHFFFAOYSA-N.svg)
![tert-Butyl [4-(methylcarbamoyl)-1,2,3-thiadiazol-5-yl]carbamate chemical structure, C9H14N4O3S, CAS 1352200-27-1](/s/DGJBQOBMEPOEEI-UHFFFAOYSA-N.svg)
Frequently asked questions
Quick answers about 2Methyl5nitroimidazol2ylethylthiocarbamicacideth, based on the data on this page
What is 2Methyl5nitroimidazol2ylethylthiocarbamicacideth?
What is the CAS number of 2Methyl5nitroimidazol2ylethylthiocarbamicacideth?
What is the molecular formula and weight of 2Methyl5nitroimidazol2ylethylthiocarbamicacideth?
Is 2Methyl5nitroimidazol2ylethylthiocarbamicacideth hazardous?
What is the HS code of 2Methyl5nitroimidazol2ylethylthiocarbamicacideth?
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Guides for buyers
Practical guides that help when you source, ship or handle 2Methyl5nitroimidazol2ylethylthiocarbamicacideth
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsShipping dangerous goods: UN numbers, classes and packing groupsHow the UN dangerous goods system works for chemicals, from the nine classes and UN numbers to packing groups, UN packaging marks, labels, documents and segregation.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
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