Back to Search
N-(5-Chloro-2-Methoxyphenyl)Thiourea
CAS: 63980-69-8 | C8H9ClN2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63980-69-8
Molecular Formula:
C8H9ClN2OS
Molecular Mass:
216.69 g/mol
Names and Synonyms:
N-(5-Chloro-2-Methoxyphenyl)Thiourea
Thiourea, N-(5-chloro-2-methoxyphenyl)-
Thiourea, (5-chloro-2-methoxyphenyl)-
N-(5-Chloro-2-methoxyphenyl)thiourea
(5-Chloro-2-methoxyphenyl)thiourea
1-(2-Methoxy-5-chlorophenyl)thiourea
NSC 25002
2-Methoxy-5-chlorophenyl thiourea
(2-Methoxy-5-chlorophenyl)-2-thiourea
1-(5-Chloro-2-methoxyphenyl)thiourea
Identifiers:
SMILES:
COc1ccc(Cl)cc1NC(=N)S
InChI:
InChI=1S/C8H9ClN2OS/c1-12-7-3-2-5(9)4-6(7)11-8(10)13/h2-4H,1H3,(H3,10,11,13)
Key Properties
Melting Point
144-145 °C
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 | 216.69 g/mol | CAS Common Chemistry |
| 216.69300000000004 g/mol | RDKit | |
| 216.012411588 g/mol | RDKit | |
| Canonical SMILES | S=C(N)NC1=CC(Cl)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClN2OS/c1-12-7-3-2-5(9)4-6(7)11-8(10)13/h2-4H,1H3,(H3,10,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=SEMNHAXMORNHNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C | CAS Common Chemistry |
| Name | N-(5-Chloro-2-methoxyphenyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.11 Ų | RDKit |
| LogP | 2.6250700000000005 | RDKit |
| Molar Refractivity | 58.33940000000001 | RDKit |
