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4-Phenylthiosemicarbazide
CAS: 5351-69-9 | C7H9N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5351-69-9
Molecular Formula:
C7H9N3S
Molecular Mass:
167.24 g/mol
Names and Synonyms:
4-Phenylthiosemicarbazide
Hydrazinecarbothioamide, N-phenyl-
Semicarbazide, 4-phenyl-3-thio-
N-Phenylhydrazinecarbothioamide
4-Phenyl-3-thiosemicarbazide
4-Phenylthiosemicarbazide
Phenylthiosemicarbazide
N-Phenylthiosemicarbazide
N1-Phenylthiosemicarbazide
NSC 58946
NSC 704
4-Phenylhydrazinethiocarbamide
1-Amino-3-phenylthiourea
3-Amino-1-phenylthiourea
Identifiers:
SMILES:
NNC(S)=Nc1ccccc1
InChI:
InChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
Key Properties
Melting Point
150-151 °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 |
| 1.321 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Phenylthiosemicarbazide | CAS Common Chemistry |
| Canonical SMILES | S=C(NN)NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KKIGUVBJOHCXSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C | CAS Common Chemistry |
| Name | 4-Phenylthiosemicarbazide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.41 Ų | RDKit |
| LogP | 1.0672000000000001 | RDKit |
| Molar Refractivity | 49.846100000000014 | RDKit |
