Methyl 3-thioureidobenzoate

HCID 726316CAS 192948-00-8

基本情報

標準SMILES: COC(=O)c1cccc(NC(N)=S)c1
InChIKey: KEAKBCHDLHTKKT-UHFFFAOYSA-N
分子式: C9H10N2O2S
平均分子量: 210.26 g/mol

名称と識別子

優先名称: Methyl 3-thioureidobenzoate
IUPAC: methyl 3-(carbamothioylamino)benzoate
英語名: Benzoic acid, 3-[(aminothioxomethyl)amino]-, methyl ester (9CI)
分子式: C9H10N2O2S
分子量: 210.25

名称と別名

methyl 3-thioureidobenzoate192948-00-8methyl 3-(carbamothioylamino)benzoateMFCD03229280Benzoic acid, 3-[(aminothioxomethyl)amino]-, methyl ester (9CI)Methyl 3-[(aminocarbothioyl)amino]benzoatemethyl 3-[(aminothioxomethyl)amino]benzoateBenzoic acid, 3-[(aminothioxomethyl)amino]-, methyl estermethyl3-thioureidobenzoate3-Methyl 3-((aminothioxomethyl)amino)benzoateTimTec1_002421Methyl 3-thioureido-benzoate

名称をさらに表示

3-Thioureido-benzoic acid Methyl esterN-[3-(Methoxycarbonyl)phenyl]carbamimidothioic

MLS000672139SCHEMBL983433CHEMBL1484560KEAKBCHDLHTKKT-UHFFFAOYSA-NHMS1540O01HMS2654G13STK280236AKOS000368391

データベース識別子

CAS: 192948-00-8
PubChem CID: 726316
ChEMBL: CHEMBL1484560
EC Number: 992-242-7

物性

構造計算による物性

XLogP: 1.5
極性表面積: 96.4 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 233

物理化学的性質

沸点: 346.9 · 346.9±44.0 °C(Predicted)
比重(密度): 1.352 · 1.352±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 12.57 · 12.57±0.70(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.