VQF
概要
表記: | (5S,6Z)-6-imino-1,3-dimethyl-5-propyl-1,3-diazinane-2,4-dione |
組成式: | C9 H15 N3 O2 |
電荷: | 0 |
化学式量: | 197.234 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 | (5S,6Z)-6-imino-1,3-dimethyl-5-propyl-1,3-diazinane-2,4-dione |
OpenEye OEToolkits | 2.0.7 | 6-azanylidene-1,3-dimethyl-5-propyl-1,3-diazinane-2,4-dione |
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 | CN1C(=O)C(CCC)C(=N)N(C)C1=O |
InChI | InChI | 1.06 | InChI=1S/C9H15N3O2/c1-4-5-6-7(10)11(2)9(14)12(3)8(6)13/h6,10H,4-5H2,1-3H3/b10-7-/t6-/m0/s1 |
InChIKey | InChI | 1.06 | HYOCAKGKTNODNY-FQUWQITNSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H]1C(=N)N(C)C(=O)N(C)C1=O |
SMILES | CACTVS | 3.385 | CCC[CH]1C(=N)N(C)C(=O)N(C)C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C\1/C(C(=O)N(C(=O)N1C)C)CCC |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCC1C(=N)N(C(=O)N(C1=O)C)C |