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6-Phenyl-2-Thiouracil
CAS: 36822-11-4 | C10H8N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36822-11-4
Molecular Formula:
C10H8N2OS
Molecular Mass:
204.25 g/mol
Names and Synonyms:
6-Phenyl-2-Thiouracil
4(1H)-Pyrimidinone, 2,3-dihydro-6-phenyl-2-thioxo-
Uracil, 6-phenyl-2-thio-
2,3-Dihydro-6-phenyl-2-thioxo-4(1H)-pyrimidinone
6-Phenyl-2-thiouracil
6-Phenylthiouracil
2-Mercapto-6-phenylpyrimidin-4-ol
Fenucil
NSC 163991
NSC 42600
2-Mercapto-6-phenyl-1H-pyrimidin-4-one
Identifiers:
SMILES:
Oc1cc(-c2ccccc2)nc(S)n1
InChI:
InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
Key Properties
Melting Point
263-264.5 °C @ Solvent: Water
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 | 204.25 g/mol | CAS Common Chemistry |
| 204.254 g/mol | RDKit | |
| 204.035733876 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(NC(=S)N1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=XEKNACRTWJHOCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 263-264.5 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 6-Phenyl-2-thiouracil | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| LogP | 2.1378999999999997 | RDKit |
| Molar Refractivity | 56.38480000000002 | RDKit |
