Back to Search
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 Weight:
152.22199999999998 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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.22199999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.040819256 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 35.88 Ų | RDKit |
| Physical Properties | LogP | 1.9630699999999996 | RDKit |
| molecular_mass | 152.22 g/mol | Legacy Database | |
| density | 1.30 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Phenylthiocarbamide | Legacy Database | |
| cas-canonical-smile | S=C(N)NC=1C=CC=CC1 | Legacy Database | |
| cas-density | 1.3 g/cm3 | Legacy Database | |
| cas-inchi | InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) | Legacy Database | |
| cas-inchi-key | InChIKey=FULZLIGZKMKICU-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 154 °C | Legacy Database | |
| cas-name | Phenylthiourea | Legacy Database | |
| wikipedia-name | Phenylthiocarbamide | Legacy Database | |
| Molar | Molar Refractivity | 46.777400000000014 | RDKit |
