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Carbamic Acid, [[4,5-Dihydro-4-(2-Propenyl)-5-Thioxo-1H-1,2,4-Triazol-3-Yl]Methyl]-, 1,1-Dimethylethyl Ester
CAS: 306935-46-6 | C11H18N4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
306935-46-6
Molecular Formula:
C11H18N4O2S
Molecular Mass:
270.36 g/mol
Names and Synonyms:
Carbamic Acid, [[4,5-Dihydro-4-(2-Propenyl)-5-Thioxo-1H-1,2,4-Triazol-3-Yl]Methyl]-, 1,1-Dimethylethyl Ester
Carbamic acid, [[4,5-dihydro-4-(2-propenyl)-5-thioxo-1H-1,2,4-triazol-3-yl]methyl]-, 1,1-dimethylethyl ester
Identifiers:
SMILES:
C=CCn1c(S)nnc1CN=C(O)OC(C)(C)C
InChI:
InChI=1S/C11H18N4O2S/c1-5-6-15-8(13-14-9(15)18)7-12-10(16)17-11(2,3)4/h5H,1,6-7H2,2-4H3,(H,12,16)(H,14,18)
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 | 270.36 g/mol | CAS Common Chemistry |
| 270.35799999999995 g/mol | RDKit | |
| 270.115046816 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NCC1=NNC(=S)N1CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N4O2S/c1-5-6-15-8(13-14-9(15)18)7-12-10(16)17-11(2,3)4/h5H,1,6-7H2,2-4H3,(H,12,16)(H,14,18) | CAS Common Chemistry |
| InChI Key | InChIKey=FTCUGLKYNJDLTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbamic acid, [[4,5-dihydro-4-(2-propenyl)-5-thioxo-1H-1,2,4-triazol-3-yl]methyl]-, 1,1-dimethylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.53 Ų | RDKit |
| LogP | 1.9819 | RDKit |
| Molar Refractivity | 72.07680000000003 | RDKit |
