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Molecule
N-(5-Chloro-2-Methoxyphenyl)Thiourea
CAS: 63980-69-8 · C8H9ClN2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63980-69-8
- Molecular Formula
- C8H9ClN2OS
- Molecular Mass
- 216.69 g/mol
Identifiers
CAS Registry Number
63980-69-8
SMILES
COc1ccc(Cl)cc1NC(=N)S
InChI Key
SEMNHAXMORNHNR-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClN2OS/c1-12-7-3-2-5(9)4-6(7)11-8(10)13/h2-4H,1H3,(H3,10,11,13)
Names and Synonyms
- N-(5-Chloro-2-Methoxyphenyl)Thiourea Common Name
- NSC 25002 Synonym
- Thiourea, N-(5-chloro-2-methoxyphenyl)- Synonym
- Thiourea, (5-chloro-2-methoxyphenyl)- Synonym
- N-(5-Chloro-2-methoxyphenyl)thiourea Synonym
- (5-Chloro-2-methoxyphenyl)thiourea Synonym
- 1-(2-Methoxy-5-chlorophenyl)thiourea Synonym
- 2-Methoxy-5-chlorophenyl thiourea Synonym
- (2-Methoxy-5-chlorophenyl)-2-thiourea Synonym
- 1-(5-Chloro-2-methoxyphenyl)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.69 g/mol | CAS Common Chemistry |
| 216.69300000000004 g/mol | RDKit | |
| 216.693 g/mol | RDKit | |
| 216.683 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)NC1=CC(Cl)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClN2OS/c1-12-7-3-2-5(9)4-6(7)11-8(10)13/h2-4H,1H3,(H3,10,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=SEMNHAXMORNHNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C | CAS Common Chemistry |
| Name | N-(5-Chloro-2-methoxyphenyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.11 Ų | RDKit |
| LogP | 2.6250700000000005 | RDKit |
| 2.6251 | RDKit | |
| Molar Refractivity | 58.33940000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 216.012411588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 216.69 g/mol. Edit any field — others recompute live.
