A1CT1
N-[(pyridin-3-yl)methyl]benzenecarbothioamide
| Created: | 2025-09-17 |
| Last modified: | 2026-02-18 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 28 |
| Chiral Atom Count | 0 |
| Bond Count | 29 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | N-[(pyridin-3-yl)methyl]benzenecarbothioamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-(pyridin-3-ylmethyl)benzenecarbothioamide |
| Formula | C13 H12 N2 S |
| Molecular Weight | 228.313 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | S=C(NCc1cccnc1)c1ccccc1 |
| SMILES | CACTVS | 3.385 | S=C(NCc1cccnc1)c2ccccc2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)C(=S)NCc2cccnc2 |
| Canonical SMILES | CACTVS | 3.385 | S=C(NCc1cccnc1)c2ccccc2 |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)C(=S)NCc2cccnc2 |
| 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 |
