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Molecule
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
Identifiers
CAS Registry Number
4399-40-0
SMILES
CC(C)CC1N=C(S)N(c2ccccc2)C1=O
InChI Key
FMVWVPAXPVSWER-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-(2-Methylpropyl)-3-Phenyl-2-Thioxo-4-Imidazolidinone Synonym
- 4-Imidazolidinone, 5-(2-methylpropyl)-3-phenyl-2-thioxo- Synonym
- Hydantoin, 5-isobutyl-3-phenyl-2-thio- Synonym
- 5-(2-Methylpropyl)-3-phenyl-2-thioxo-4-imidazolidinone Synonym
- Leucine phenylthiohydantoin Synonym
- Leucine 3-phenyl-2-thiohydantoin Synonym
- Phenylthiohydantoin DL-leucine Synonym
- NSC 96424 Synonym
- PTH-DL-Leucine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.35 g/mol | CAS Common Chemistry |
| 248.35100000000003 g/mol | RDKit | |
| 248.351 g/mol | RDKit | |
| 248.344 g/mol | chempirical lib | |
| 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 |
| 2.7337 | RDKit | |
| 2.75 | chempirical lib | |
| Molar Refractivity | 73.59200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 248.098334132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
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MW = 248.35 g/mol. Edit any field — others recompute live.
