アミノメタンイミドチオ酸メチルよう化水素酸塩

S-methylthiouronium iodide

HCID 197812CAS 4338-95-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CSC(=N)N.I
InChIKey: LFXAECSQJSRSTP-UHFFFAOYSA-N
分子式: C2H7IN2S
平均分子量: 218.06 g/mol
単同位体質量: 217.93747

名称と識別子

優先名称: S-methylthiouronium iodide
IUPAC: methyl carbamimidothioate;hydroiodide
現地名: アミノメタンイミドチオ酸メチルよう化水素酸塩
英語名: Methyl aminomethanimidothioate hydroiodide
分子式: C2H7IN2S
分子量: 218.06

名称と別名

S-Methylthiouronium iodideRefChem:884268224-391-44338-95-8Methyl aminomethanimidothioate hydroiodideS-Methylisothiourea hydroiodidemethyl carbamimidothioate hydroiodidemethyl carbamimidothioate;hydroiodideMethylthiouronium iodideMFCD000355982-Methyl-2-thiopseudourea hydroiodide2-Methyl-isothiourea; hydriodide

名称をさらに表示

アミノメタンイミドチオ酸メチルよう化水素酸塩カルバミミドチオ酸メチル・よう化水素酸hydriodidemethylthiouroniumiodides-methylthiuroniumiodides-methylthiouroniumiodide2-methylisothiouroniumiodides-methylisothiouroniumiodides-methylisothioureahydriodide2-Methyl-isothiourea: hydriodide

(methylsulfanyl)methanimidamide hydroiodideNSC-142512Sulfiodemethylthiocarboxamidine, iodideS-Methylthiuronium iodide2-Methylisothiouronium iodideS-Methylisothiouronium iodideS-Methylisothiourea hydriodide

データベース識別子

CAS: 4338-95-8
PubChem CID: 197812
UNII: 54P7E3EDR4
EC Number: 224-391-4

物性

構造計算による物性

極性表面積: 75.2 Å²
水素結合供与体数: 3
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 6
形式電荷: 0
複雑度: 42

物理化学的性質

融点: 82 °C · 82 °C
貯蔵温度: 2 · Storage temp. 2-8°C
外見: solid
色: Yellow
InChI: 1S/C2H6N2S.HI/c1-5-2(3)4;/h1H3,(H3,3,4);1H
InChIKey: LFXAECSQJSRSTP-UHFFFAOYSA-N
SMILES: I.CSC(N)=N
CAS データベース: 4338 · 4338-95-8

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (50%)；STOT SE 3 (100%)

安全データ

wgk: WGK 3
hs_code: 2930909899
risk_code: 22-36
安衛法: 57,57-2
hazard_code: Xn
safety_code: 26
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野

使用2-Methyl-2-isothiourea Hydriodide is used as a reactant in the synthesis of alkyl/acyl guanidines and pyrimidine derivatives. It can also be used as a catalyst in the rearrangement of penicillin 1-oxides.