Back to Search
Molecule
4-(4-Chlorophenyl)-2(1H)-Pyrimidinethione
CAS: 175203-08-4 · C10H7ClN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175203-08-4
- Molecular Formula
- C10H7ClN2S
- Molecular Mass
- 222.70 g/mol
Identifiers
CAS Registry Number
175203-08-4
SMILES
Sc1nccc(-c2ccc(Cl)cc2)n1
InChI Key
TWKIWOOKHPWUIM-UHFFFAOYSA-N
InChI
InChI=1S/C10H7ClN2S/c11-8-3-1-7(2-4-8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14)
Names and Synonyms
- 4-(4-Chlorophenyl)-2(1H)-Pyrimidinethione Systematic Name
- 2(1H)-Pyrimidinethione, 4-(4-chlorophenyl)- Synonym
- 4-(4-Chlorophenyl)-2(1H)-pyrimidinethione Synonym
- 4-(4-Chlorophenyl)pyrimidine-2-thiol Synonym
- 4-(4-Chlorophenyl)-2-mercaptopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.70 g/mol | CAS Common Chemistry |
| 222.7 g/mol | RDKit | |
| 224.583 g/mol | chempirical lib | |
| Canonical SMILES | S=C1N=CC=C(N1)C=2C=CC(Cl)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7ClN2S/c11-8-3-1-7(2-4-8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=TWKIWOOKHPWUIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4-Chlorophenyl)-2(1H)-pyrimidinethione | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.39 Ų | chempirical lib | |
| LogP | 3.085700000000001 | RDKit |
| 3.0857 | RDKit | |
| Molar Refractivity | 59.73000000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.001846904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 222.70 g/mol. Edit any field — others recompute live.
