CAS 2114-02-5 Amidinothiourea (HCID 2724563)

概要

May protect against hypoxic damage; proposed for treatment of shock due to trauma or blood loss; also stimulates paretic gastrointestinal system.

名称と識別子

優先名称: Amidinothiourea
IUPAC: diaminomethylidenethiourea
現地名: グアニルチオ尿素
英語名: Amidinothiourea
分子式: C2H6N4S
分子量: 118.16

名称と別名

GUANYLTHIOUREAAmidinothiourea2114-02-5N-AmidinothioureaThiodicyanodiamidineGutimine1-AmidinothioureaGuthimineThiourea, (aminoiminomethyl)-Urea, 1-amidino-2-thio-LF1NJY8ID8NSC-55743

名称をさらに表示

グアニルチオ尿素1-(アミノイミノメチル)チオ尿素グチミングアニルチオウレアアミジノチオ尿素チオジシアノジアミジン1-アミジノチオ尿素1-(アミノイミノメチル)イソチオ尿素アミジノチオウレアN-アミジノチオ尿素, 98+%2-イミノ-4-チオビウレットカルバムイミドイルチオ尿素1-(ジアミノメチレン)チオ尿素N-アミジノチオ尿素ASUGTU1-amidino-2-thioureaGuthiminGuanphenisin BP

DTXSID50175378GuthymineGutiminRefChem:389028DTXCID6097869218-308-02-Imino-4-thiobiuretdiaminomethylidenethiourea

データベース識別子

CAS: 2114-02-5
PubChem CID: 2724563
DTXSID: DTXSID50175378
UNII: LF1NJY8ID8
EC Number: 218-308-0
Nikkaji: J1.796E

物性

構造計算による物性

XLogP: -1.3
極性表面積: 123 Å²
水素結合供与体数: 3
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 102

物理化学的性質

融点: 171 · 171-173 °C(lit.)
沸点: 231.2 · 231.2±23.0 °C(Predicted)
比重(密度): 1.301 · 1.301 (estimate)
屈折率: 1.5605 · 1.5605 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 11.89 · 11.89±0.70(Predicted)
外見: 結晶性粉末または結晶
色: ホワイトからオフホワイト
PH: 8.87 at · 8.87 at 24.1℃ and 10g/L
水溶解度: 7 g/100mL · 7g/100mL(20℃)
BRN: 1756620 · 1756620
InChI: InChI=1S/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)
InChIKey: OKGXJRGLYVRVNE-UHFFFAOYSA-N
SMILES: N(C(N)=N)C(N)=S
LogP: 1.8 at · 1.8 at 30℃ and pH7.86
CAS データベース: 2114 · 2114-02-5(CAS DataBase Reference)

化学的性質

化学的特性white to off-white crystals or crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 23-11-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18214

Hazard Classes and CategoriesAcute Tox. 4 (20%)

安全データ

wgk: 3
rtecs: YR8250000
ridadr: 2811
毒性: mouse,LD50,intraperitoneal,1440mg/kg (1440mg/kg),Pharmaceutical Chemistry Journal Vol. 30, Pg. 181, 1996.
hs_code: 29309090
risk_code: 36/37/38-20/21/22
化審法: (2)-1780
hazard_code: Xi,Xn
safety_code: 26-37/39-24/25-23
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用2-Imino-4-thiobiuret is used in the design and synthesis of guanylthiourea derivatives which are potential inhibitors of plasmodium falciparum dihydrofolate reductase enzyme. 2-Imino-4-thiobiuret is also used as a reagent in recyclization reactions of N-arylmaleimides with polynucleophilic compounds.