Back to Search
(2-Chlorophenyl)Thiourea
CAS: 5344-82-1 | C7H7ClN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5344-82-1
Molecular Formula:
C7H7ClN2S
Molecular Mass:
186.67 g/mol
Names and Synonyms:
(2-Chlorophenyl)Thiourea
Thiourea, N-(2-chlorophenyl)-
Urea, 1-(o-chlorophenyl)-2-thio-
Thiourea, (2-chlorophenyl)-
N-(2-Chlorophenyl)thiourea
(o-Chlorophenyl)thiourea
1-(2-Chlorophenyl)-2-thiourea
1-(2-Chlorophenyl)thiourea
1-(o-Chlorophenyl)thiourea
2-Chlorophenylthiourea
NSC 1165
Identifiers:
SMILES:
N=C(S)Nc1ccccc1Cl
InChI:
InChI=1S/C7H7ClN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
Key Properties
Melting Point
146 °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 | 186.67 g/mol | CAS Common Chemistry |
| 186.66699999999997 g/mol | RDKit | |
| 186.001846904 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/(2-Chlorophenyl)thiourea | CAS Common Chemistry |
| Canonical SMILES | S=C(N)NC=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=YZUKKTCDYSIWKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | N-(2-Chlorophenyl)thiourea | CAS Common Chemistry |
| (2-Chlorophenyl)thiourea | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.88 Ų | RDKit |
| LogP | 2.6164700000000005 | RDKit |
| Molar Refractivity | 51.78740000000001 | RDKit |
