[[[(メトキシカルボニル)アミノ](メチルチオ)メチレン]アミノ]ぎ酸メチル

Methyl [[(methoxycarbonyl)amino](methylthio)methylene]carbamate

HCID 98708

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 34840-23-8
標準SMILES: COC(=O)N=C(NC(=O)OC)SC
InChIKey: KHBXLYPOXVQKJG-UHFFFAOYSA-N
分子式: C6H10N2O4S
平均分子量: 206.22 g/mol

名称と識別子

優先名称: Methyl [[(methoxycarbonyl)amino](methylthio)methylene]carbamate
IUPAC: methyl N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate
現地名: [[[(メトキシカルボニル)アミノ](メチルチオ)メチレン]アミノ]ぎ酸メチル
英語名: 1,3-Bis(methoxycarbonyl)-2-methyl-2-thiopseudoeura
分子式: C6H10N2O4S
分子量: 206.22

名称と別名

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

名称をさらに表示

[[[(メトキシカルボニル)アミノ](メチルチオ)メチレン]アミノ]ぎ酸メチル1,3-ビス(メトキシカルボニル)-2-メチル-2-チオプソイド尿素メチル N-{[(メトキシカルボニル)アミノ](メチルスルファニル)メチリデン}カルバマート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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.7
極性表面積: 102 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 13
形式電荷: 0
複雑度: 229

物理化学的性質

融点: 102 · 102-105 °C(lit.)
比重(密度): 1.3 · 1.30±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, stored under nitrogen
外見: solid
酸解離定数(Pka): 6.38 · 6.38±0.46(Predicted)
色: White
水溶解度: 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

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

wgk: WGK 3
hs_code: 2930909899
risk_code: 22
hazard_code: Xn
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野 · 2 件

使用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)

一般的な説明1,3-Bis(methoxycarbonyl)-2-methyl-2-thiopseudourea is a thiourea derivative.