CAS 34840-23-8 Methyl [[(methoxycarbonyl)amino](methylthio)methylene]carbamate (HCID 98708)

Names & identifiers

Preferred name: Methyl [[(methoxycarbonyl)amino](methylthio)methylene]carbamate
IUPAC: methyl N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate
English name: 1,3-Bis(methoxycarbonyl)-2-methyl-2-thiopseudoeura
Molecular formula: C6H10N2O4S
Molecular weight: 206.22

Names & synonyms

Methyl (((methoxycarbonyl)amino)(methylthio)methylene)carbamateMETHYL [[(METHOXYCARBONYL)AMINO](METHYLTHIO)METHYLENE]CARBAMATEEINECS 252-240-2EC 252-240-2NSC 160237RefChem:811845252-240-234840-23-81,3-Bis(methoxycarbonyl)-2-methyl-2-thiopseudourea1,3-Bis(methoxycarbonyl)-2-methyl-2-thiopseudoeuramethyl N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamatemethyl N-[(methoxycarbonylamino)-methylsulfanyl-methylene]carbamate

Show more names

Fenbendazole Thiourea Compound1,3-Bis(carbomethoxy)-S-methylisothiourea1,3-dicarboxymethyl-2-methyl-2-thioisourea1,3-Bis-(methoxycarbonyl)-2-methylisothiourea3-Bis(Methoxycarbonyl)-2-Methyl-2-thiopseudourea1,3-BIS(METHOXYCARBONYL)-2-METHYL-2-THIO-PSEUDOUR

MFCD006741041,3-bis(methoxycarbonyl)-S-methylisothiourea2-Methylisothiourea-1,3-dicarboxylate1,3-bis(mSCHEMBL572298SCHEMBL572299SCHEMBL12998079DTXSID20956313

Database identifiers

CAS: 34840-23-8
PubChem CID: 98708
DTXSID: DTXSID20956313
EC Number: 252-240-2

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 102 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 102 · 102-105 °C(lit.)
Density: 1.3 · 1.30±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
form: solid
pka: 6.38 · 6.38±0.46(Predicted)
color: White
Water Solubility: 1.2 g/L · 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 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · WGK 3
HS Code: 2930909899 · 2930909899
Storage Class: 13 · 13 - Non Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 48.8% (41 of 84) of reports.

Warning

H302 (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.

Hazard information

Regulatory InformationStatus: Active Update: 11-11-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16641

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

wgk: WGK 3
hs_code: 2930909899
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Storage Class: 13 - Non Combustible Solids
Hazard statements: H302-H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses1,3-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 Description1,3-Bis(methoxycarbonyl)-2-methyl-2-thiopseudourea is a thiourea derivative.