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4-Benzylthiosemicarbazide
CAS: 13431-41-9 | C8H11N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13431-41-9
Molecular Formula:
C8H11N3S
Molecular Mass:
181.26 g/mol
Names and Synonyms:
4-Benzylthiosemicarbazide
Hydrazinecarbothioamide, N-(phenylmethyl)-
Semicarbazide, 4-benzyl-3-thio-
N-(Phenylmethyl)hydrazinecarbothioamide
B 1308
4-Benzylthiosemicarbazide
4-Benzyl-3-thiosemicarbazide
NSC 263514
4-Benzylhydrazinethiocarbamide
N-Benzylthiosemicarbazide
1-Amino-3-benzylthiourea
3-Amino-1-benzylthiourea
Identifiers:
SMILES:
NNC(S)=NCc1ccccc1
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)
Key Properties
Melting Point
130 °C
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 | 181.26 g/mol | CAS Common Chemistry |
| 181.26400000000004 g/mol | RDKit | |
| 181.067368352 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 53.89010000000002 | RDKit |
