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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
Names and Synonyms:
Phenylthiocarbamide
Thiourea, N-phenyl-
Urea, 1-phenyl-2-thio-
Thiourea, phenyl-
N-Phenylthiourea
1-Phenyl-2-thiourea
Phenylthiourea
PTU
Phenylthiocarbamide
U 6324
1-Phenylthiourea
α-Phenylthiourea
NSC 5779
Phenyl-2-thiourea
N-Phenylthiocarbamide
Identifiers:
SMILES:
N=C(S)Nc1ccccc1
InChI:
InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
Key Properties
Melting Point
154 °C
CAS Common Chemistry
Density
1.30 g/cm³
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 | 152.22 g/mol | CAS Common Chemistry |
| 152.22199999999998 g/mol | RDKit | |
| 152.040819256 g/mol | RDKit | |
| 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 |
| Phenylthiocarbamide | 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 |
| Molar Refractivity | 46.777400000000014 | RDKit |
