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Molecule
Phenylthiosemicarbazide
CAS: 645-48-7 · C7H9N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 645-48-7
- Molecular Formula
- C7H9N3S
- Molecular Mass
- 167.24 g/mol
Identifiers
CAS Registry Number
645-48-7
SMILES
N=C(S)NNc1ccccc1
InChI Key
JDXKTOBMLZLCSB-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N3S/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)
Names and Synonyms
- Phenylthiosemicarbazide Synonym
- Hydrazinecarbothioamide, 2-phenyl- Synonym
- Semicarbazide, 1-phenyl-3-thio- Synonym
- 2-Phenylhydrazinecarbothioamide Synonym
- 1-Phenylthiosemicarbazide Synonym
- Phenylthiosemicarbazide Synonym
- 1-Phenyl-3-thiosemicarbazide Synonym
- NSC 179798 Synonym
- NSC 25003 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 |
| 1.322 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 |
| 47.91 Ų | RDKit | |
| LogP | 1.46767 | RDKit |
| 1.4677 | RDKit | |
| Molar Refractivity | 49.913100000000014 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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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
