Back to Search
1-Phenyl-3-(2-Thiazolyl)-2-Thiourea
CAS: 14901-16-7 | C10H9N3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14901-16-7
Molecular Formula:
C10H9N3S2
Molecular Mass:
235.34 g/mol
Names and Synonyms:
1-Phenyl-3-(2-Thiazolyl)-2-Thiourea
Thiourea, N-phenyl-N′-2-thiazolyl-
Urea, 1-phenyl-3-(2-thiazolyl)-2-thio-
N-Phenyl-N′-2-thiazolylthiourea
1-Phenyl-3-(2-thiazolyl)thiourea
U 14624
1-Phenyl-3-(2-thiazolyl)-2-thiourea
NSC 139257
Identifiers:
SMILES:
SC(=Nc1ccccc1)Nc1nccs1
InChI:
InChI=1S/C10H9N3S2/c14-9(13-10-11-6-7-15-10)12-8-4-2-1-3-5-8/h1-7H,(H2,11,12,13,14)
Key Properties
Melting Point
129 °C
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 | 235.34 g/mol | CAS Common Chemistry |
| 235.33700000000002 g/mol | RDKit | |
| 235.023789288 g/mol | RDKit | |
| Canonical SMILES | S=C(NC1=NC=CS1)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9N3S2/c14-9(13-10-11-6-7-15-10)12-8-4-2-1-3-5-8/h1-7H,(H2,11,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GCZZOZBWAZHCAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | 1-Phenyl-3-(2-thiazolyl)-2-thiourea | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.28 Ų | RDKit |
| LogP | 3.1725000000000003 | RDKit |
| Molar Refractivity | 68.25970000000002 | RDKit |
