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Molecule
Thiacloprid
CAS: 111988-49-9 · C10H9ClN4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111988-49-9
- Molecular Formula
- C10H9ClN4S
- Molecular Mass
- 252.73 g/mol
Identifiers
CAS Registry Number
111988-49-9
SMILES
N#C/N=C1SCCN1Cc1ccc(Cl)nc1
InChI Key
HOKKPVIRMVDYPB-UVTDQMKNSA-N
InChI
InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-
Names and Synonyms
- Thiacloprid Common Name
- Cyanamide, N-[3-[(6-chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]-, [N(Z)]- Synonym
- Cyanamide, [3-[(6-chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]-, [N(Z)]- Synonym
- [N(Z)]-N-[3-[(6-Chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]cyanamide Synonym
- Thiacloprid Synonym
- Calypso Synonym
- Calypso 70WG Synonym
- Calypso (pesticide) Synonym
- Biscaya Synonym
- Calypso Ultra Synonym
- Bariard Synonym
- Calypso 4F Synonym
- Calypso 480SC Synonym
- Sonido Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.73 g/mol | CAS Common Chemistry |
| 252.73000000000002 g/mol | RDKit | |
| 252.72 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiacloprid | CAS Common Chemistry |
| Canonical SMILES | N#CN=C1SCCN1CC2=CN=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- | CAS Common Chemistry |
| InChI Key | InChIKey=HOKKPVIRMVDYPB-UVTDQMKNSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Name | Thiacloprid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.28 Ų | RDKit |
| LogP | 2.1208799999999997 | RDKit |
| 2.1209 | RDKit | |
| Molar Refractivity | 65.16300000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 252.02364496799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 252.73 g/mol. Edit any field — others recompute live.
