N-ベンジルチオ尿素

N-(Phenylmethyl)thiourea

HCID 737375CAS 621-83-0

部分構造検索類似構造を探す

基本情報

標準SMILES: NC(=S)NCc1ccccc1
InChIKey: UCGFRIAOVLXVKL-UHFFFAOYSA-N
分子式: C8H10N2S
平均分子量: 166.25 g/mol
単同位体質量: 166.05646932

概要

benzylthiourea has been reported in Vasconcellea cauliflora and Carica papaya with data available.

名称と識別子

優先名称: N-(Phenylmethyl)thiourea
IUPAC: benzylthiourea
現地名: N-ベンジルチオ尿素
英語名: Benzylthiourea
分子式: C8H10N2S
分子量: 166.24

名称と別名

Benzylthiourea621-83-0Thiourea, (phenylmethyl)-Urea, 1-benzyl-2-thio-NSC-15510MRP6Y7412KDTXSID40211158N-(Phenylmethyl)thioureaRefChem:828560DTXCID40133649210-709-91-benzylthiourea

名称をさらに表示

N-ベンジルチオ尿素1-ベンジルチオ尿素ベンジルチオ尿素1-ベンジル-2-チオ尿素N-ベンジルチオ尿素, 98%Benzylthiourea >1-BENZYL-2-THIOUREA(phenylmethyl)-Thiourea1-(Phenylmethyl)thioureaThiourea, N-(phenylmethyl)-

1-Benzyl-2-thioureaN-BenzylthioureaMFCD00041370N-benzyl thioureaUNII-MRP6Y7412KAmino[benzylamino]methane-1-thioneCHEMBL1087841HMS1724A04

データベース識別子

CAS: 621-83-0
PubChem CID: 737375
DTXSID: DTXSID40211158
ChEMBL: CHEMBL1087841
UNII: MRP6Y7412K
EC Number: 210-709-9
Nikkaji: J94.947G

物性

構造計算による物性

XLogP: 1.3
極性表面積: 70.1 Å²
水素結合供与体数: 2
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 130

物理化学的性質

融点: 163 · 163-165°C
沸点: 300.9 · 300.9±35.0 °C(Predicted)
比重(密度): 1.189 · 1.189±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 14.77 · 14.77±0.29(Predicted)
色: White to Almost white
BRN: 972372 · 972372
InChI: InChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)
InChIKey: UCGFRIAOVLXVKL-UHFFFAOYSA-N
SMILES: N(CC1=CC=CC=C1)C(N)=S
CAS データベース: 621 · 621-83-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (75%): 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, 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 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.