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5-(2-Methylpropyl)-3-Phenyl-2-Thioxo-4-Imidazolidinone
CAS: 4399-40-0 | C13H16N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4399-40-0
Molecular Formula:
C13H16N2OS
Molecular Mass:
248.35 g/mol
Names and Synonyms:
5-(2-Methylpropyl)-3-Phenyl-2-Thioxo-4-Imidazolidinone
4-Imidazolidinone, 5-(2-methylpropyl)-3-phenyl-2-thioxo-
Hydantoin, 5-isobutyl-3-phenyl-2-thio-
5-(2-Methylpropyl)-3-phenyl-2-thioxo-4-imidazolidinone
Leucine phenylthiohydantoin
Leucine 3-phenyl-2-thiohydantoin
Phenylthiohydantoin DL-leucine
NSC 96424
PTH-DL-Leucine
Identifiers:
SMILES:
CC(C)CC1N=C(S)N(c2ccccc2)C1=O
InChI:
InChI=1S/C13H16N2OS/c1-9(2)8-11-12(16)15(13(17)14-11)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)
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 | 248.35 g/mol | CAS Common Chemistry |
| 248.35100000000003 g/mol | RDKit | |
| 248.098334132 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C=2C=CC=CC2)C(=S)NC1CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2OS/c1-9(2)8-11-12(16)15(13(17)14-11)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17) | CAS Common Chemistry |
| InChI Key | InChIKey=FMVWVPAXPVSWER-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(2-Methylpropyl)-3-phenyl-2-thioxo-4-imidazolidinone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.67 Ų | RDKit |
| LogP | 2.7337000000000007 | RDKit |
| Molar Refractivity | 73.59200000000003 | RDKit |
