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Molecule
N-(N-Butyl)Thiophosphoric Triamide
CAS: 94317-64-3 · C4H14N3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94317-64-3
- Molecular Formula
- C4H14N3PS
- Molecular Mass
- 167.22 g/mol
Identifiers
CAS Registry Number
94317-64-3
SMILES
CCCCNP(N)(N)=S
InChI Key
HEPPIYNOUFWEPP-UHFFFAOYSA-N
InChI
InChI=1S/C4H14N3PS/c1-2-3-4-7-8(5,6)9/h2-4H2,1H3,(H5,5,6,7,9)
Names and Synonyms
- N-(N-Butyl)Thiophosphoric Triamide Common Name
- Phosphorothioic triamide, N-butyl- Synonym
- Phosphorothioic triamide, butyl- Synonym
- N-Butylphosphorothioic triamide Synonym
- N-(n-Butyl)thiophosphoric triamide Synonym
- N-Butylthiophosphoric triamide Synonym
- N-(n-Butyl)phosphorothioic triamide Synonym
- Agrotain Synonym
- Agrotain Plus Synonym
- Agrotain DC Synonym
- ArmU Synonym
- Agrotain Ultra Synonym
- Agrotain Prime Synonym
- N-(n-Butyl)thiophosphoric acid triamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.22 g/mol | CAS Common Chemistry |
| 167.218 g/mol | RDKit | |
| 167.211 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-(n-Butyl)thiophosphoric_triamide | CAS Common Chemistry |
| Canonical SMILES | S=P(N)(N)NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H14N3PS/c1-2-3-4-7-8(5,6)9/h2-4H2,1H3,(H5,5,6,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=HEPPIYNOUFWEPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | N-(n-Butyl)thiophosphoric triamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 64.07 Ų | RDKit |
| LogP | 0.518 | RDKit |
| Molar Refractivity | 45.57050000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 167.064605078 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 167.22 g/mol. Edit any field — others recompute live.
