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N-(3,4-Dichlorophenyl)Thiourea
CAS: 19250-09-0 | C7H6Cl2N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19250-09-0
Molecular Formula:
C7H6Cl2N2S
Molecular Mass:
221.11 g/mol
Names and Synonyms:
N-(3,4-Dichlorophenyl)Thiourea
Thiourea, N-(3,4-dichlorophenyl)-
Urea, 1-(3,4-dichlorophenyl)-2-thio-
Thiourea, (3,4-dichlorophenyl)-
N-(3,4-Dichlorophenyl)thiourea
(3,4-Dichlorophenyl)thiourea
Amino[(3,4-dichlorophenyl)amino]methane-1-thione
Identifiers:
SMILES:
N=C(S)Nc1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C7H6Cl2N2S/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
Key Properties
Melting Point
203-204 °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 | 221.11 g/mol | CAS Common Chemistry |
| 221.11199999999997 g/mol | RDKit | |
| 219.962874552 g/mol | RDKit | |
| Canonical SMILES | S=C(N)NC1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2N2S/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CCNCITSJXCSXJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203-204 °C | CAS Common Chemistry |
| Name | N-(3,4-Dichlorophenyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.26987 | RDKit |
| Molar Refractivity | 56.79740000000001 | RDKit |
