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Molecule
N-(3,4-Dichlorophenyl)Thiourea
CAS: 19250-09-0 · C7H6Cl2N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19250-09-0
- Molecular Formula
- C7H6Cl2N2S
- Molecular Mass
- 221.11 g/mol
Identifiers
CAS Registry Number
19250-09-0
SMILES
N=C(S)Nc1ccc(Cl)c(Cl)c1
InChI Key
CCNCITSJXCSXJY-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2N2S/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
Names and Synonyms
- N-(3,4-Dichlorophenyl)Thiourea Systematic Name
- Thiourea, N-(3,4-dichlorophenyl)- Synonym
- Urea, 1-(3,4-dichlorophenyl)-2-thio- Synonym
- Thiourea, (3,4-dichlorophenyl)- Synonym
- N-(3,4-Dichlorophenyl)thiourea Synonym
- (3,4-Dichlorophenyl)thiourea Synonym
- Amino[(3,4-dichlorophenyl)amino]methane-1-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.11 g/mol | CAS Common Chemistry |
| 221.11199999999997 g/mol | RDKit | |
| 221.112 g/mol | RDKit | |
| 221.099 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)NC1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2N2S/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CCNCITSJXCSXJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203-204 °C | CAS Common Chemistry |
| Name | N-(3,4-Dichlorophenyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.26987 | RDKit |
| 3.2699 | RDKit | |
| Molar Refractivity | 56.79740000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 219.962874552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 221.11 g/mol. Edit any field — others recompute live.
