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Phenylthiosemicarbazide
CAS: 645-48-7 | C7H9N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
645-48-7
Molecular Formula:
C7H9N3S
Molecular Mass:
167.24 g/mol
Names and Synonyms:
Phenylthiosemicarbazide
Hydrazinecarbothioamide, 2-phenyl-
Semicarbazide, 1-phenyl-3-thio-
2-Phenylhydrazinecarbothioamide
1-Phenylthiosemicarbazide
Phenylthiosemicarbazide
1-Phenyl-3-thiosemicarbazide
NSC 179798
NSC 25003
Identifiers:
SMILES:
N=C(S)NNc1ccccc1
InChI:
InChI=1S/C7H9N3S/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)
Key Properties
Melting Point
197-198 °C
CAS Common Chemistry
Density
1.32 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 | 167.24 g/mol | CAS Common Chemistry |
| 167.237 g/mol | RDKit | |
| 167.051718288 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.322 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | S=C(N)NNC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N3S/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JDXKTOBMLZLCSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197-198 °C | CAS Common Chemistry |
| Name | Phenylthiosemicarbazide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.910000000000004 Ų | RDKit |
| LogP | 1.46767 | RDKit |
| Molar Refractivity | 49.913100000000014 | RDKit |
