1-[(2-Ethyl-6-methyl-phenyl)carbamothioyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (HCID 90404399)

基本情報

標準SMILES: CCc1cccc(C)c1NC(=S)NC(=O)NCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: QWWKYPIMBJJLBW-UHFFFAOYSA-N
分子式: C29H29F3N6O2S
平均分子量: 582.6 g/mol

名称と識別子

優先名称: 1-[(2-Ethyl-6-methyl-phenyl)carbamothioyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
IUPAC: 1-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

名称と別名

1-[(2-ethyl-6-methyl-phenyl)carbamothioyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]ureaSCHEMBL16030385SCHEMBL306042231-[(2-ethyl-6-methyl-phenyl)carbamothioyl]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]propyl]urea

データベース識別子

PubChem CID: 90404399

物性

構造計算による物性

XLogP: 7.7
極性表面積: 125 Å²
水素結合供与体数: 3
水素結合受容体数: 8
回転可能結合数: 9
重原子数: 41
形式電荷: 0
複雑度: 836

化合物ノート

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