A1CT1
Summary
| Name: | N-[(pyridin-3-yl)methyl]benzenecarbothioamide |
| Formula: | C13 H12 N2 S |
| Formal charge: | 0 |
| Formula weight: | 228.313 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(pyridin-3-yl)methyl]benzenecarbothioamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-(pyridin-3-ylmethyl)benzenecarbothioamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | S=C(NCc1cccnc1)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C13H12N2S/c16-13(12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h1-9H,10H2,(H,15,16) |
| InChIKey | InChI | 1.06 | DLRDKFCFIJLYLT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | S=C(NCc1cccnc1)c2ccccc2 |
| SMILES | CACTVS | 3.385 | S=C(NCc1cccnc1)c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)C(=S)NCc2cccnc2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)C(=S)NCc2cccnc2 |
