Back to Search
Chlorthiamide
CAS: 1918-13-4 | C7H5Cl2NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1918-13-4
Molecular Formula:
C7H5Cl2NS
Molecular Mass:
206.10 g/mol
Names and Synonyms:
Chlorthiamide
Benzenecarbothioamide, 2,6-dichloro-
Benzamide, 2,6-dichlorothio-
2,6-Dichlorobenzenecarbothioamide
SD 7961
Chlorthiamid
2,6-Dichlorothiobenzamide
Prefix
Chlorthiamide
DCBN
Prefix (chlorthiamid)
2,6-Dichlorobenzene-1-carbothioamide
Identifiers:
SMILES:
N=C(S)c1c(Cl)cccc1Cl
InChI:
InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
Key Properties
Melting Point
151 °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 | 206.10 g/mol | CAS Common Chemistry |
| 206.09700000000004 g/mol | RDKit | |
| 204.95197552 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorthiamide | CAS Common Chemistry |
| Canonical SMILES | S=C(N)C=1C(Cl)=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KGKGSIUWJCAFPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C | CAS Common Chemistry |
| Name | Chlorthiamid | CAS Common Chemistry |
| Chlorthiamide | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.85 Ų | RDKit |
| LogP | 3.24857 | RDKit |
| Molar Refractivity | 52.27670000000001 | RDKit |
