(2-ピリジル)チオ尿素

1-(2-Pyridyl)-2-thiourea

HCID 1490491

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 14294-11-2
標準SMILES: NC(=S)Nc1ccccn1
InChIKey: SLUHLANJIVXTRQ-UHFFFAOYSA-N
分子式: C6H7N3S
平均分子量: 153.21 g/mol
単同位体質量: 153.03606822

名称と識別子

優先名称: 1-(2-Pyridyl)-2-thiourea
IUPAC: pyridin-2-ylthiourea
現地名: (2-ピリジル)チオ尿素
英語名: 2-PYRIDYLTHIOUREA
分子式: C6H7N3S
分子量: 153.2

名称と別名

1-(2-Pyridyl)-2-thioureaRefChem:422649673-673-71-(Pyridin-2-yl)thiourea14294-11-22-pyridylthioureapyridin-2-ylthioureaN-2-pyridinyl-Thiourea(pyridin-2-yl)thiourea(2-Pyridyl)thioureaMFCD00041227N-(2-Pyridyl)thiourea

名称をさらに表示

(2-ピリジル)チオ尿素1-(2-ピリジル)-2-チオウレア1-(2-ピリジル)-2-チオ尿素1-(ピリジン-2-イル)チオ尿素1-PYRIDIN-2-YLTHIOUREAAKOS BBS-00007311N-PYRIDIN-2-YLTHIOUREAThiourea,N-2-pyridinyl-N-(2-Pyridyl)thiourea, 98%1-(Pyridin-2-yl)thiourea 98%

amino(2-pyridylamino)methane-1-thionepyridin-2-yl-thiourea2-pyridyl thioureaNSC176341N-pyridin-2-yl-thiourea3-(2-pyridyl)isothioureaN-(Pyridin-2-yl)thioureaSCHEMBL525427

データベース識別子

CAS: 14294-11-2
PubChem CID: 1490491
DTXSID: DTXSID40363424
EC Number: 673-673-7
Nikkaji: J1.211.614D

物性

構造計算による物性

XLogP: 0.6
極性表面積: 83 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 126

物理化学的性質

融点: 148 · 148-150°C
沸点: 298.7 · 298.7±32.0 °C(Predicted)
比重(密度): 1.382 · 1.382±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: powder to crystal
酸解離定数(Pka): 12 · 12.00±0.70(Predicted)
色: White to Light yellow
BRN: 117849 · 117849
InChI: InChI=1S/C6H7N3S/c7-6(10)9-5-3-1-2-4-8-5/h1-4H,(H3,7,8,9,10)
InChIKey: SLUHLANJIVXTRQ-UHFFFAOYSA-N
SMILES: N(C1=NC=CC=C1)C(N)=S
CAS データベース: 14294 · 14294-11-2(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (14.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 48 reports by companies from 8 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 CategoriesAcute Tox. 3 (14.6%)

安全データ

ridadr: 2811
hs_code: 2933399990
risk_code: 36/37/38
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: III

化学と産業

応用分野 · 1 件

使用2-Pyridylthiourea is an intermediate used to prepare disubstituted thiazoles as potential antibacterial and antiinflammatory agents via condensation of phenacyl bromide with thioureas and thiosemicarbazones. It is also used in the synthesis of 2-amino-5-(thioaryl)thiazoles as potent and selective Itk inhibitors.