A1AXK
Summary
| Name: | N-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N'-(2-hydroxyethyl)thiourea |
| Formula: | C10 H16 N2 O S |
| Formal charge: | 0 |
| Formula weight: | 212.312 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1R,2R,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N'-(2-hydroxyethyl)thiourea |
| OpenEye OEToolkits | 2.0.7 | 1-[(1~{R},2~{S},4~{R})-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethyl)thiourea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCCNC(=S)NC1CC2C=CC1C2 |
| InChI | InChI | 1.06 | InChI=1S/C10H16N2OS/c13-4-3-11-10(14)12-9-6-7-1-2-8(9)5-7/h1-2,7-9,13H,3-6H2,(H2,11,12,14)/t7-,8+,9-/m1/s1 |
| InChIKey | InChI | 1.06 | TZACMRYOUIUTFX-HRDYMLBCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCNC(=S)N[C@H]1C[C@H]2C[C@@H]1C=C2 |
| SMILES | CACTVS | 3.385 | OCCNC(=S)N[CH]1C[CH]2C[CH]1C=C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@@H]2C[C@@H]([C@H]1C=C2)NC(=S)NCCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C2CC(C1C=C2)NC(=S)NCCO |
