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N-(Phenylmethyl)Thiourea
CAS: 621-83-0 | C8H10N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-83-0
Molecular Formula:
C8H10N2S
Molecular Mass:
166.25 g/mol
Names and Synonyms:
N-(Phenylmethyl)Thiourea
Thiourea, N-(phenylmethyl)-
Urea, 1-benzyl-2-thio-
Thiourea, (phenylmethyl)-
N-(Phenylmethyl)thiourea
Benzylthiourea
N-Benzylthiourea
1-Benzylthiourea
NSC 15510
Identifiers:
SMILES:
N=C(S)NCc1ccccc1
InChI:
InChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)
Key Properties
Melting Point
82-82.5 °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 | 166.25 g/mol | CAS Common Chemistry |
| 166.249 g/mol | RDKit | |
| 166.05646932 g/mol | RDKit | |
| Canonical SMILES | S=C(N)NCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UCGFRIAOVLXVKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-82.5 °C | CAS Common Chemistry |
| Name | N-(Phenylmethyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.88 Ų | RDKit |
| LogP | 1.6407699999999998 | RDKit |
| Molar Refractivity | 49.99440000000002 | RDKit |
