A1AXY
Summary
| Name: | N-[(1R,2S,4R)-bicyclo[2.2.1]heptan-2-yl]-N'-[2-(pyridin-2-yl)ethyl]thiourea |
| Formula: | C15 H21 N3 S |
| Formal charge: | 0 |
| Formula weight: | 275.412 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1R,2S,4R)-bicyclo[2.2.1]heptan-2-yl]-N'-[2-(pyridin-2-yl)ethyl]thiourea |
| OpenEye OEToolkits | 2.0.7 | 1-[(1~{S},2~{R},4~{R})-2-bicyclo[2.2.1]heptanyl]-3-(2-pyridin-2-ylethyl)thiourea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S=C(NCCc1ccccn1)NC1CC2CCC1C2 |
| InChI | InChI | 1.06 | InChI=1S/C15H21N3S/c19-15(17-8-6-13-3-1-2-7-16-13)18-14-10-11-4-5-12(14)9-11/h1-3,7,11-12,14H,4-6,8-10H2,(H2,17,18,19)/t11-,12?,14?/m1/s1 |
| InChIKey | InChI | 1.06 | OUSKFHAFKTWQAS-LKSINWNRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | S=C(NCCc1ccccn1)N[C@@H]2C[C@@H]3CC[C@H]2C3 |
| SMILES | CACTVS | 3.385 | S=C(NCCc1ccccn1)N[CH]2C[CH]3CC[CH]2C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)CCNC(=S)N[C@@H]2C[C@@H]3CC[C@H]2C3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)CCNC(=S)NC2CC3CCC2C3 |
