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Molecule
Benzoylthiourea
CAS: 614-23-3 · C8H8N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 614-23-3
- Molecular Formula
- C8H8N2OS
- Molecular Mass
- 180.23 g/mol
Identifiers
CAS Registry Number
614-23-3
SMILES
N=C(S)N=C(O)c1ccccc1
InChI Key
DQMWMUMCNOJLSI-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)
Names and Synonyms
- Benzoylthiourea Common Name
- Benzamide, N-(aminothioxomethyl)- Synonym
- Urea, 1-benzoyl-2-thio- Synonym
- N-(Aminothioxomethyl)benzamide Synonym
- 1-Benzoyl-2-thiourea Synonym
- Benzoylthiourea Synonym
- N-Benzoylthiourea Synonym
- Necacyl Synonym
- 1-Benzoylthiourea Synonym
- NSC 5784 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.23 g/mol | CAS Common Chemistry |
| 180.232 g/mol | RDKit | |
| 180.225 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(=S)N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=DQMWMUMCNOJLSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171-172 °C | CAS Common Chemistry |
| Name | Benzoylthiourea | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.44 Ų | RDKit |
| LogP | 1.8557700000000001 | RDKit |
| 1.8558 | RDKit | |
| Molar Refractivity | 52.32050000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.035733876 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
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.
External Resources
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MW = 180.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2OS.
