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1-Benzyl-3-Methyl-2-Thiourea
CAS: 2740-94-5 | C9H12N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2740-94-5
Molecular Formula:
C9H12N2S
Molecular Mass:
180.28 g/mol
Names and Synonyms:
1-Benzyl-3-Methyl-2-Thiourea
Thiourea, N-methyl-N′-(phenylmethyl)-
Urea, 1-benzyl-3-methyl-2-thio-
N-Methyl-N′-(phenylmethyl)thiourea
1-Benzyl-3-methylthiourea
N-Benzyl-N′-methylthiourea
1-Benzyl-3-methyl-2-thiourea
N-Methyl-N′-benzylthiourea
1-Methyl-3-benzyl thiourea
Identifiers:
SMILES:
CN=C(S)NCc1ccccc1
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)
Key Properties
Melting Point
74-76 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.28 g/mol | CAS Common Chemistry |
| 180.276 g/mol | RDKit | |
| 180.072119384 g/mol | RDKit | |
| 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 | RDKit |
