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Molecule
N-(2,6-Dimethylphenyl)Thiourea
CAS: 6396-76-5 · C9H12N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6396-76-5
- Molecular Formula
- C9H12N2S
- Molecular Mass
- 180.28 g/mol
Identifiers
CAS Registry Number
6396-76-5
SMILES
Cc1cccc(C)c1NC(=N)S
InChI Key
ASNKJUONFPQYPC-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2S/c1-6-4-3-5-7(2)8(6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
Names and Synonyms
- N-(2,6-Dimethylphenyl)Thiourea Systematic Name
- Thiourea, N-(2,6-dimethylphenyl)- Synonym
- Urea, 2-thio-1-(2,6-xylyl)- Synonym
- Thiourea, (2,6-dimethylphenyl)- Synonym
- N-(2,6-Dimethylphenyl)thiourea Synonym
- 2,6-Dimethylphenylthiourea Synonym
- 1-(2,6-Dimethylphenyl)thiourea Synonym
- NSC 202179 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.28 g/mol | CAS Common Chemistry |
| 180.27600000000004 g/mol | RDKit | |
| 180.276 g/mol | RDKit | |
| 180.269 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)NC=1C(=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2S/c1-6-4-3-5-7(2)8(6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ASNKJUONFPQYPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202-204 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-(2,6-Dimethylphenyl)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 | 2.5799100000000004 | RDKit |
| 2.5799 | RDKit | |
| Molar Refractivity | 56.25140000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 180.072119384 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 = 180.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2S.
