4-エチルチオセミカルバジド

4-Ethyl-3-thiosemicarbazide

HCID 1551780

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 13431-34-0
標準SMILES: CCNC(=S)NN
InChIKey: SKYYTGUCWARUCL-UHFFFAOYSA-N
分子式: C3H9N3S
平均分子量: 119.19 g/mol
単同位体質量: 119.05171829

名称と識別子

優先名称: 4-Ethyl-3-thiosemicarbazide
IUPAC: 1-amino-3-ethylthiourea
現地名: 4-エチルチオセミカルバジド
英語名: 4-ETHYL-3-THIOSEMICARBAZIDE
分子式: C3H9N3S
分子量: 119.19

名称と別名

4-Ethyl-3-thiosemicarbazideHydrazinecarbothioamide, N-ethyl-EthylthiosemicarbazideEINECS 236-553-1NSC 84217Thiosemicarbazide, 4-ethyl-DTXSID3065451RefChem:98874DTXCID7034202236-553-1SKYYTGUCWARUCL-UHFFFAOYSA-N13431-34-0

名称をさらに表示

N-エチルヒドラジンカルボチオアミド4-エチルチオセミカルバジド4-エチル-3-チオセミカルバジド3-amino-1-ethylthiourea3-amino-1-ethyl-thioureaN-ethylthiosemicarbaziden-ethyl-hydrazinecarbothioamid

N-Ethylhydrazinecarbothioamide1-amino-3-ethylthiourea4-EthylthiosemicarbazideSemicarbazide, 4-ethyl-3-thio-MFCD00007618B 11314-ethyl-thiosemicarbazide(ethylamino)hydrazinomethane-1-thione

データベース識別子

CAS: 13431-34-0
PubChem CID: 1551780
DTXSID: DTXSID3065451
EC Number: 236-553-1
Nikkaji: J124.116H

物性

構造計算による物性

XLogP: -0.4
極性表面積: 82.2 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: 7
形式電荷: 0
複雑度: 63.2

物理化学的性質

融点: 82 · 82-84 °C (lit.)
沸点: 187.4 · 187.4±23.0 °C(Predicted)
比重(密度): 1.109 · 1.109 (estimate)
屈折率: 1.58 · 1.5800 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 10.91 · 10.91±0.70(Predicted)
外見: 個体
InChI: 1S/C3H9N3S/c1-2-5-3(7)6-4/h2,4H2,1H3,(H2,5,6,7)
InChIKey: SKYYTGUCWARUCL-UHFFFAOYSA-N
SMILES: CCNC(=S)NN
EPAの化学物質情報: Hydrazinecarbothioamide, N-ethyl- (13431-34-0)

化学的性質

化学的特性white to very slightly yellow fine cryst. powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
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

用途と製造

General Manufacturing InformationHydrazinecarbothioamide, N-ethyl-: INACTIVE

応用分野

使用4-Ethyl-3-thiosemicarbazide is useful in the synthesis of saccharin which exhibits strong cytotoxic activity against the MCF-7 and MDA-MB-231 human breast cancer cell lines.