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Molecule
(3-Methylphenyl)Thiourea
CAS: 621-40-9 · C8H10N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-40-9
- Molecular Formula
- C8H10N2S
- Molecular Mass
- 166.25 g/mol
Identifiers
CAS Registry Number
621-40-9
SMILES
Cc1cccc(NC(=N)S)c1
InChI Key
JODPVHLKQIOIIW-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
Names and Synonyms
- (3-Methylphenyl)Thiourea Synonym
- Thiourea, N-(3-methylphenyl)- Synonym
- Urea, 2-thio-1-m-tolyl- Synonym
- Thiourea, (3-methylphenyl)- Synonym
- N-(3-Methylphenyl)thiourea Synonym
- m-Tolylthiourea Synonym
- 1-(m-Methylphenyl)thiourea Synonym
- 1-m-Tolylthiourea Synonym
- 3-Tolylthiourea Synonym
- (3-Methylphenyl)thiourea Synonym
- NSC 635574 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.25 g/mol | CAS Common Chemistry |
| 166.24900000000002 g/mol | RDKit | |
| 166.249 g/mol | RDKit | |
| 166.242 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)NC1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JODPVHLKQIOIIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | (3-Methylphenyl)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 | 2.27149 | RDKit |
| 2.2715 | RDKit | |
| Molar Refractivity | 51.514400000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 166.05646932 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 166.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2S.
