Methyl [[(methoxycarbonyl)amino](methylthio)methylene]carbamate
Fenbendazole Thiourea Compound · 2-Methylisothiourea-1,3-dicarboxylate · 1,3-Bis(carbomethoxy)-S-methylisothiourea · 1,3-dicarboxymethyl-2-methyl-2-thioisourea · 1,3-bis(methoxycarbonyl)-S-methylisothiourea · 1,3-Bis-(methoxycarbonyl)-2-methylisothiourea · 3-Bis(Methoxycarbonyl)-2-Methyl-2-thiopseudourea · 1,3-BIS(METHOXYCARBONYL)-2-METHYL-2-THIO-PSEUDOUR
methylene]carbamate molecular structure](/img/chemical/98708.png)
Identifiers & Physical Properties
| CAS No. | 34840-23-8 |
|---|---|
| Molecular formula | C6H10N2O4S |
| Average molar mass | 206.22 g/mol |
| SMILES | COC(=O)N=C(NC(=O)OC)SC |
| InChIKey | KHBXLYPOXVQKJG-UHFFFAOYSA-N |
| PubChem CID | 98708 |
| EC No. | 252-240-2 |
| DTXSID | DTXSID20956313 |
Chemical & Physical Properties
| XLogP | 1.7 |
|---|---|
| Topological polar surface area | 102 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 4 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 229 |
| Melting point | 102-105 °C(lit.) |
| Density | 1.30±0.1 g/cm3(Predicted) |
| Storage conditions | 2-8°C, stored under nitrogen |
| Physical state | solid |
| pKa (acidity coefficient) | 6.38±0.46(Predicted) |
| Color | White |
| Solubility | 1.2g/L at 15℃ |
| InChI | 1S/C6H10N2O4S/c1-11-5(9)7-4(13-3)8-6(10)12-2/h1-3H3,(H,7,8,9,10) |
| InChIKey | KHBXLYPOXVQKJG-UHFFFAOYSA-N |
| SMILES | COC(=O)N\C(SC)=N/C(=O)OC |
| UNSPSC Code | 12352100 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338 |
| Hazard symbols | Xn |
| Risk statements (R) | 22 |
| Water hazard class (WGK) | WGK 3 |
| Customs code | 2930909899 |
| Storage class | 13 - Non Combustible Solids |
| Hazard class | Acute Tox. 4 Oral |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 48.8% (41 of 84) of reports.WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 84 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatory information | Status: Active Update: 11-11-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16641 |
| Hazard Classes and Categories | Acute Tox. 4 (50%) |
| Water hazard class (WGK) | WGK 3 |
| Customs code | 2930909899 |
| Risk statements (R) | 22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn |
| Storage class | 13 - Non Combustible Solids |
| GHS hazard statements | H302-H315-H319-H335 |
| REACH registrations | Active |
| Hazard class | Acute Tox. 4 Oral |
| GHS precautionary statements | P261-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338 |
Applications & Uses
Uses
1,3-Bis(methoxycarbonyl)-2-methyl-2-thiopseudourea may be used in the following syntheses:methyl (6-methyl-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-2-yl)carbamate2-amino-5-benzyl-6-methyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-onemethyl-{5-[(3-hydroxypropyl)thio]-1H-benzo[d]imidazol-2-yl}carbamate (hydroxyalbendazole)methyl-{5-[(4-hydroxyphenyl)thio]-1H-benzo[d]imidazol-2-yl} carbamate (hydroxyfenbendazole)
General Description
1,3-Bis(methoxycarbonyl)-2-methyl-2-thiopseudourea is a thiourea derivative.