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Molecule
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
Identifiers
CAS Registry Number
5351-69-9
SMILES
NNC(S)=Nc1ccccc1
InChI Key
KKIGUVBJOHCXSP-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
Names and Synonyms
- 4-Phenylthiosemicarbazide Synonym
- Hydrazinecarbothioamide, N-phenyl- Synonym
- Semicarbazide, 4-phenyl-3-thio- Synonym
- N-Phenylhydrazinecarbothioamide Synonym
- 4-Phenyl-3-thiosemicarbazide Synonym
- 4-Phenylthiosemicarbazide Synonym
- Phenylthiosemicarbazide Synonym
- N-Phenylthiosemicarbazide Synonym
- N1-Phenylthiosemicarbazide Synonym
- NSC 58946 Synonym
- NSC 704 Synonym
- 4-Phenylhydrazinethiocarbamide Synonym
- 1-Amino-3-phenylthiourea Synonym
- 3-Amino-1-phenylthiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.24 g/mol | CAS Common Chemistry |
| 167.237 g/mol | RDKit | |
| 167.23 g/mol | chempirical lib | |
| 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 |
| 1.0672 | RDKit | |
| Molar Refractivity | 49.846100000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.051718288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 167.24 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9N3S.
