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Molecule
N-(3-Chlorophenyl)Thiourea
CAS: 4947-89-1 · C7H7ClN2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4947-89-1
- Molecular Formula
- C7H7ClN2S
- Molecular Mass
- 186.67 g/mol
Identifiers
CAS Registry Number
4947-89-1
SMILES
N=C(S)Nc1cccc(Cl)c1
InChI Key
LSYZRUOXXOTVAV-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClN2S/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)
Names and Synonyms
- N-(3-Chlorophenyl)Thiourea Common Name
- Thiourea, N-(3-chlorophenyl)- Synonym
- Urea, 1-(m-chlorophenyl)-2-thio- Synonym
- Thiourea, (3-chlorophenyl)- Synonym
- N-(3-Chlorophenyl)thiourea Synonym
- (m-Chlorophenyl)thiourea Synonym
- 1-(m-Chlorophenyl)thiourea Synonym
- 3-Chlorophenylthiourea Synonym
- 1-(3-Chlorophenyl)thiourea Synonym
- m-Chlorophenylthiourea Synonym
- NSC 164965 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.67 g/mol | CAS Common Chemistry |
| 186.66699999999997 g/mol | RDKit | |
| 186.667 g/mol | RDKit | |
| 186.657 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)NC=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClN2S/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LSYZRUOXXOTVAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138.5-139.0 °C | CAS Common Chemistry |
| Name | N-(3-Chlorophenyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.6164700000000005 | RDKit |
| 2.6165 | RDKit | |
| Molar Refractivity | 51.78740000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 186.001846904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 186.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClN2S.
