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N-(N-Butyl)Thiophosphoric Triamide
CAS: 94317-64-3 | C4H14N3PS
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
94317-64-3
Molecular Formula:
C4H14N3PS
Molecular Mass:
167.22 g/mol
Names and Synonyms:
N-(N-Butyl)Thiophosphoric Triamide
Phosphorothioic triamide, N-butyl-
Phosphorothioic triamide, butyl-
N-Butylphosphorothioic triamide
N-(n-Butyl)thiophosphoric triamide
N-Butylthiophosphoric triamide
N-(n-Butyl)phosphorothioic triamide
Agrotain
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Agrotain DC
ArmU
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Agrotain Prime
N-(n-Butyl)thiophosphoric acid triamide
Identifiers:
SMILES:
CCCCNP(N)(N)=S
InChI:
InChI=1S/C4H14N3PS/c1-2-3-4-7-8(5,6)9/h2-4H2,1H3,(H5,5,6,7,9)
Key Properties
Melting Point
54 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.22 g/mol | CAS Common Chemistry |
| 167.218 g/mol | RDKit | |
| 167.064605078 g/mol | RDKit | |
| 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 | RDKit |
