1UA
Summary
| Name: | 2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one |
| Formula: | C15 H16 N2 O S |
| Formal charge: | 0 |
| Formula weight: | 272.365 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| 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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| 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 |
