Back to Search
Molecule
Phenylthiocarbamide
CAS: 103-85-5 · C7H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103-85-5
- Molecular Formula
- C7H8N2S
- Molecular Mass
- 152.22 g/mol
Identifiers
CAS Registry Number
103-85-5
SMILES
N=C(S)Nc1ccccc1
InChI Key
FULZLIGZKMKICU-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
Names and Synonyms
- Phenylthiocarbamide Synonym
- Thiourea, N-phenyl- Synonym
- Urea, 1-phenyl-2-thio- Synonym
- Thiourea, phenyl- Synonym
- N-Phenylthiourea Synonym
- 1-Phenyl-2-thiourea Synonym
- Phenylthiourea Synonym
- PTU Synonym
- Phenylthiocarbamide Synonym
- U 6324 Synonym
- 1-Phenylthiourea Synonym
- α-Phenylthiourea Synonym
- NSC 5779 Synonym
- Phenyl-2-thiourea Synonym
- N-Phenylthiocarbamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.22 g/mol | CAS Common Chemistry |
| 152.22199999999998 g/mol | RDKit | |
| 152.222 g/mol | RDKit | |
| 152.215 g/mol | chempirical lib | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.3 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylthiocarbamide | CAS Common Chemistry |
| Canonical SMILES | S=C(N)NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=FULZLIGZKMKICU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154 °C | CAS Common Chemistry |
| Name | Phenylthiourea | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.88 Ų | RDKit |
| LogP | 1.9630699999999996 | RDKit |
| 1.9631 | RDKit | |
| Molar Refractivity | 46.777400000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.040819256 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
Convert
Quick conversion
MW = 152.22 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2S.
