[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]thiourea

HCID 71650841

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基本情報

CAS: 1077628-67-1
標準SMILES: COc1cc(NC(N)=S)ccc1-n1cnc(C)c1
InChIKey: DBBHFNSGUAJVTQ-UHFFFAOYSA-N
分子式: C12H14N4OS
平均分子量: 262.33 g/mol

名称と識別子

優先名称: [3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]thiourea
IUPAC: [3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thiourea
英語名: 1-(3-Methoxy-4-(4-Methyl-1H-iMidazol-1-yl)phenyl)thiourea
分子式: C12H14N4OS
分子量: 262.33

名称と別名

1077628-67-1[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]thiourea(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl)thioureaRefChem:400316866-161-11-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl)thiourea[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]thioureaSCHEMBL962517DBBHFNSGUAJVTQ-UHFFFAOYSA-NCS-B0292MFCD13180621AKOS037649987

名称をさらに表示

Thiourea, N-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-

CS-14019DB-225655EN300-18776545[3-methoxy-4-(4-methyl-imidazol-1-yl)-phenyl]-thiourea

データベース識別子

CAS: 1077628-67-1
PubChem CID: 71650841
EC Number: 866-161-1

物性

構造計算による物性

XLogP: 1.2
極性表面積: 97.2 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: 18
形式電荷: 0
複雑度: 302

物理化学的性質

沸点: 460.9 · 460.9±55.0 °C(Predicted)
比重(密度): 1.31 · 1.31±0.1 g/cm3(Predicted)
酸解離定数(Pka): 12.75 · 12.75±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]

P261, P264, P264+P265, P270, P271, P280, 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)

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