ZVK
概要
表記: | ethyl N'-(4-ethylphenyl)-N-methylcarbamimidothioate |
組成式: | C12 H18 N2 S |
電荷: | 0 |
化学式量: | 222.35 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | ethyl N'-(4-ethylphenyl)-N-methylcarbamimidothioate |
OpenEye OEToolkits | 2.0.7 | ethyl ~{N}'-(4-ethylphenyl)-~{N}-methyl-carbamimidothioate |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CNC(/SCC)=N/c1ccc(cc1)CC |
InChI | InChI | 1.06 | InChI=1S/C12H18N2S/c1-4-10-6-8-11(9-7-10)14-12(13-3)15-5-2/h6-9H,4-5H2,1-3H3,(H,13,14) |
InChIKey | InChI | 1.06 | ZUMALHSBJIUQMI-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCSC(NC)=Nc1ccc(CC)cc1 |
SMILES | CACTVS | 3.385 | CCSC(NC)=Nc1ccc(CC)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1ccc(cc1)/N=C(/NC)\SCC |
SMILES | OpenEye OEToolkits | 2.0.7 | CCc1ccc(cc1)N=C(NC)SCC |