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Molecule
N-Methyl-N-Phenylthiourea
CAS: 4104-75-0 · C8H10N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4104-75-0
- Molecular Formula
- C8H10N2S
- Molecular Mass
- 166.25 g/mol
Identifiers
CAS Registry Number
4104-75-0
SMILES
CN(C(=N)S)c1ccccc1
InChI Key
MCWZNJNWGQPUGL-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2S/c1-10(8(9)11)7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,11)
Names and Synonyms
- N-Methyl-N-Phenylthiourea Common Name
- Thiourea, N-methyl-N-phenyl- Synonym
- Urea, 1-methyl-1-phenyl-2-thio- Synonym
- N-Methyl-N-phenylthiourea Synonym
- 1-Methyl-1-phenylthiourea Synonym
- NSC 87749 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.25 g/mol | CAS Common Chemistry |
| 166.249 g/mol | RDKit | |
| 166.242 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)N(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2S/c1-10(8(9)11)7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=MCWZNJNWGQPUGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-108 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-Methyl-N-phenylthiourea | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.090000000000003 Ų | RDKit |
| 27.09 Ų | RDKit | |
| LogP | 1.9873699999999999 | RDKit |
| 1.9874 | RDKit | |
| Molar Refractivity | 51.557700000000025 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
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
