TJV
Summary
| Name: | 1,3-benzodioxole-5-carbothioamide |
| Formula: | C8 H7 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 181.212 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2H-1,3-benzodioxole-5-carbothioamide |
| OpenEye OEToolkits | 2.0.7 | 1,3-benzodioxole-5-carbothioamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c1OCOc1ccc2C(N)=S |
| InChI | InChI | 1.03 | InChI=1S/C8H7NO2S/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-3H,4H2,(H2,9,12) |
| InChIKey | InChI | 1.03 | YHXXBQMLJHUUJU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=S)c1ccc2OCOc2c1 |
| SMILES | CACTVS | 3.385 | NC(=S)c1ccc2OCOc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(=S)N)OCO2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(=S)N)OCO2 |
