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Molecule
N-Methyl-N′-Phenylthiourea
CAS: 2724-69-8 · C8H10N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2724-69-8
- Molecular Formula
- C8H10N2S
- Molecular Mass
- 166.25 g/mol
Identifiers
CAS Registry Number
2724-69-8
SMILES
CN=C(S)Nc1ccccc1
InChI Key
IGEQFPWPMCIYDF-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2S/c1-9-8(11)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11)
Names and Synonyms
- N-Methyl-N′-Phenylthiourea Common Name
- Thiourea, N-methyl-N′-phenyl- Synonym
- Urea, 1-methyl-3-phenyl-2-thio- Synonym
- N-Methyl-N′-phenylthiourea Synonym
- 1-Methyl-3-phenyl-2-thiourea Synonym
- 1-Methyl-3-phenylthiourea Synonym
- 1-Methyl-3-phenylthiocarbamide Synonym
- 1-Phenyl-3-methylthiourea Synonym
- N-Phenyl-N′-methylthiourea Synonym
- N1-Methyl-N2-phenylthiourea Synonym
- NSC 3736 Synonym
- 3-Methyl-1-phenylthiourea 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(NC=1C=CC=CC1)NC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2S/c1-9-8(11)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IGEQFPWPMCIYDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-113 °C | 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 | 24.39 Ų | RDKit |
| LogP | 2.0141 | RDKit |
| Molar Refractivity | 52.40970000000002 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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20
0 ppm
| 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 = 166.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2S.
