1UA
概要
表記: | 2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one |
組成式: | C15 H16 N2 O S |
電荷: | 0 |
化学式量: | 272.365 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 | 2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one |
OpenEye OEToolkits | 1.7.6 | 2-[(4-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one |
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 | O=C2C3=C(N=C(SCc1ccc(cc1)C)N2)CCC3 |
InChI | InChI | 1.03 | InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18) |
InChIKey | InChI | 1.03 | SEZPRMPVJMVCBV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(CSC2=NC3=C(CCC3)C(=O)N2)cc1 |
SMILES | CACTVS | 3.385 | Cc1ccc(CSC2=NC3=C(CCC3)C(=O)N2)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)CSC2=NC3=C(CCC3)C(=O)N2 |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)CSC2=NC3=C(CCC3)C(=O)N2 |