HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 2777054Generated: November 3, 2026
2-Cyano-3-oxobutanethioamide
2-CYANO-3-OXOTHIOBUTYRAMIDE · 2-CYANO-3-OXOBUTANETHIOAMIDE · Butanethioamide, 2-cyano-3-oxo-
https://huagongshe.com/en/chemical/2777054
Identifiers & Physical Properties
| CAS No. | 58955-28-5 |
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| Molecular formula | C5H6N2OS |
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| Average molar mass | 142.18 g/mol |
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| Monoisotopic mass | 142.02008399 g/mol |
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| SMILES | CC(=O)C(C#N)C(N)=S |
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| InChIKey | VRQHHDHZKZNHDZ-UHFFFAOYSA-N |
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| PubChem CID | 2777054 |
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| DTXSID | DTXSID40380353 |
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Chemical & Physical Properties
| XLogP | -0.4 |
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| Topological polar surface area | 99 |
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| Hydrogen bond donors | 1 |
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| Hydrogen bond acceptors | 3 |
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| Rotatable bonds | 2 |
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| Heavy atoms | 9 |
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| Formal charge | 0 |
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| Complexity | 190 |
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| Melting point | 150°C |
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| Risk statements (R) | 20/21/22 |
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| Safety statements (S) | 22-36/37/39 |
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| UN transport number | 3439 |
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Safety & Regulations
| UN transport number | 3439 |
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| Risk statements (R) | 20/21/22 |
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| Safety statements (S) | 22-36/37/39 |
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