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Molecule
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
Identifiers
CAS Registry Number
1918-13-4
SMILES
N=C(S)c1c(Cl)cccc1Cl
InChI Key
KGKGSIUWJCAFPX-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)
Names and Synonyms
- Chlorthiamide Common Name
- Benzenecarbothioamide, 2,6-dichloro- Synonym
- Benzamide, 2,6-dichlorothio- Synonym
- 2,6-Dichlorobenzenecarbothioamide Synonym
- SD 7961 Synonym
- Chlorthiamid Synonym
- 2,6-Dichlorothiobenzamide Synonym
- Prefix Synonym
- Chlorthiamide Synonym
- DCBN Synonym
- Prefix (chlorthiamid) Synonym
- 2,6-Dichlorobenzene-1-carbothioamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.10 g/mol | CAS Common Chemistry |
| 206.09700000000004 g/mol | RDKit | |
| 206.097 g/mol | RDKit | |
| 206.084 g/mol | chempirical lib | |
| 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 |
| 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 |
| 3.2486 | RDKit | |
| Molar Refractivity | 52.27670000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 204.95197552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 206.10 g/mol. Edit any field — others recompute live.
