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Molecule
1-Benzyl-3-Methyl-2-Thiourea
CAS: 2740-94-5 · C9H12N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2740-94-5
- Molecular Formula
- C9H12N2S
- Molecular Mass
- 180.28 g/mol
Identifiers
CAS Registry Number
2740-94-5
SMILES
CN=C(S)NCc1ccccc1
InChI Key
GDUBTTXVKWIAKV-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2S/c1-10-9(12)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,11,12)
Names and Synonyms
- 1-Benzyl-3-Methyl-2-Thiourea Systematic Name
- Thiourea, N-methyl-N′-(phenylmethyl)- Synonym
- Urea, 1-benzyl-3-methyl-2-thio- Synonym
- N-Methyl-N′-(phenylmethyl)thiourea Synonym
- 1-Benzyl-3-methylthiourea Synonym
- N-Benzyl-N′-methylthiourea Synonym
- 1-Benzyl-3-methyl-2-thiourea Synonym
- N-Methyl-N′-benzylthiourea Synonym
- 1-Methyl-3-benzyl thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.28 g/mol | CAS Common Chemistry |
| 180.276 g/mol | RDKit | |
| 180.269 g/mol | chempirical lib | |
| Canonical SMILES | S=C(NC)NCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2S/c1-10-9(12)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GDUBTTXVKWIAKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-76 °C | CAS Common Chemistry |
| Name | 1-Benzyl-3-methyl-2-thiourea | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.39 Ų | RDKit |
| LogP | 1.6918 | RDKit |
| Molar Refractivity | 55.62670000000003 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
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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 = 180.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2S.
