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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 Weight:
222.7 g/mol
Names and Synonyms:
4-(4-Chlorophenyl)-2(1H)-Pyrimidinethione
2(1H)-Pyrimidinethione, 4-(4-chlorophenyl)-
4-(4-Chlorophenyl)pyrimidine-2-thiol
4-(4-Chlorophenyl)-2(1H)-pyrimidinethione
4-(4-Chlorophenyl)-2-mercaptopyrimidine
Identifiers:
SMILES:
Sc1nccc(-c2ccc(Cl)cc2)n1
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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 222.7 g/mol | RDKit |
| Exact | Exact Molecular Weight | 222.001846904 g/mol | RDKit |
| Heavy | Heavy Atom Count | 14 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 25.78 Ų | RDKit |
| Physical Properties | LogP | 3.085700000000001 | RDKit |
| molecular_mass | 222.70 g/mol | Legacy Database | |
| cas-canonical-smile | S=C1N=CC=C(N1)C=2C=CC(Cl)=CC2 | Legacy Database | |
| cas-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) | Legacy Database | |
| cas-inchi-key | InChIKey=TWKIWOOKHPWUIM-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4-(4-Chlorophenyl)-2(1H)-pyrimidinethione | Legacy Database | |
| Molar | Molar Refractivity | 59.73000000000002 | RDKit |
