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Molecule
4-Benzylthiosemicarbazide
CAS: 13431-41-9 · C8H11N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13431-41-9
- Molecular Formula
- C8H11N3S
- Molecular Mass
- 181.26 g/mol
Identifiers
CAS Registry Number
13431-41-9
SMILES
NNC(S)=NCc1ccccc1
InChI Key
ZTRUHAVBRPABTK-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N3S/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12)
Names and Synonyms
- 4-Benzylthiosemicarbazide Synonym
- Hydrazinecarbothioamide, N-(phenylmethyl)- Synonym
- Semicarbazide, 4-benzyl-3-thio- Synonym
- N-(Phenylmethyl)hydrazinecarbothioamide Synonym
- B 1308 Synonym
- 4-Benzylthiosemicarbazide Synonym
- 4-Benzyl-3-thiosemicarbazide Synonym
- NSC 263514 Synonym
- 4-Benzylhydrazinethiocarbamide Synonym
- N-Benzylthiosemicarbazide Synonym
- 1-Amino-3-benzylthiourea Synonym
- 3-Amino-1-benzylthiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.26 g/mol | CAS Common Chemistry |
| 181.26400000000004 g/mol | RDKit | |
| 181.264 g/mol | RDKit | |
| 181.257 g/mol | chempirical lib | |
| Canonical SMILES | S=C(NN)NCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N3S/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZTRUHAVBRPABTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | 4-Benzylthiosemicarbazide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.41 Ų | RDKit |
| LogP | 0.9357000000000001 | RDKit |
| 0.9357 | RDKit | |
| Molar Refractivity | 53.89010000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 181.067368352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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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 = 181.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N3S.
