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Molecule
N-(Phenylmethyl)Thiourea
CAS: 621-83-0 · C8H10N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-83-0
- Molecular Formula
- C8H10N2S
- Molecular Mass
- 166.25 g/mol
Identifiers
CAS Registry Number
621-83-0
SMILES
N=C(S)NCc1ccccc1
InChI Key
UCGFRIAOVLXVKL-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)
Names and Synonyms
- N-(Phenylmethyl)Thiourea Synonym
- Thiourea, N-(phenylmethyl)- Synonym
- Urea, 1-benzyl-2-thio- Synonym
- Thiourea, (phenylmethyl)- Synonym
- N-(Phenylmethyl)thiourea Synonym
- Benzylthiourea Synonym
- N-Benzylthiourea Synonym
- 1-Benzylthiourea Synonym
- NSC 15510 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)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 |
| 1.6408 | RDKit | |
| 1.63 | chempirical lib | |
| Molar Refractivity | 49.99440000000002 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
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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.
