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5-Methyl-3-Phenyl-2-Thioxo-4-Imidazolidinone
CAS: 4333-19-1 | C10H10N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4333-19-1
Molecular Formula:
C10H10N2OS
Molecular Mass:
206.27 g/mol
Names and Synonyms:
5-Methyl-3-Phenyl-2-Thioxo-4-Imidazolidinone
4-Imidazolidinone, 5-methyl-3-phenyl-2-thioxo-
Hydantoin, 5-methyl-3-phenyl-2-thio-
5-Methyl-3-phenyl-2-thioxo-4-imidazolidinone
Alanine phenylthiohydantoin
Alanine 3-phenyl-2-thiohydantoin
PTH-alanine
DL-α-Alanine phenylthiohydantoin
DL-Alanine phenylthiohydantoin
Phenylthiohydantoin DL-alanine
Identifiers:
SMILES:
CC1N=C(S)N(c2ccccc2)C1=O
InChI:
InChI=1S/C10H10N2OS/c1-7-9(13)12(10(14)11-7)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,14)
Key Properties
Melting Point
185 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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 | 206.27 g/mol | CAS Common Chemistry |
| 206.05138394 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C=2C=CC=CC2)C(=S)NC1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2OS/c1-7-9(13)12(10(14)11-7)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,14) | CAS Common Chemistry |
| InChI Key | InChIKey=XGPFPXALZVOKRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185 °C | CAS Common Chemistry |
| Name | 5-Methyl-3-phenyl-2-thioxo-4-imidazolidinone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.67 Ų | RDKit |
| LogP | 1.7074999999999998 | RDKit |
| Molar Refractivity | 59.81100000000003 | RDKit |
