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N-(2-Methylphenyl)Hydrazinecarbothioamide
CAS: 614-10-8 | C8H11N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614-10-8
Molecular Formula:
C8H11N3S
Molecular Mass:
181.26 g/mol
Names and Synonyms:
N-(2-Methylphenyl)Hydrazinecarbothioamide
Hydrazinecarbothioamide, N-(2-methylphenyl)-
Semicarbazide, 3-thio-4-o-tolyl-
N-(2-Methylphenyl)hydrazinecarbothioamide
3-Thio-4-o-tolylsemicarbazide
4-o-Tolylthiosemicarbazide
4-o-Tolyl-3-thiosemicarbazide
4-(2-Methylphenyl)thiosemicarbazide
4-(o-Methylphenyl)thiosemicarbazide
NSC 97210
2-Methylphenylthiosemicarbazide
N-(2-Methylphenyl)thiosemicarbazide
4-(2-Methylphenyl)-3-thiosemicarbazide
3-Amino-1-(2-methylphenyl)thiourea
Identifiers:
SMILES:
Cc1ccccc1N=C(S)NN
InChI:
InChI=1S/C8H11N3S/c1-6-4-2-3-5-7(6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)
Key Properties
Melting Point
148 °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 |
| 181.264 g/mol | RDKit | |
| 181.067368352 g/mol | RDKit | |
| Canonical SMILES | S=C(NN)NC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N3S/c1-6-4-2-3-5-7(6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QCMQZMITIOLXFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148 °C | CAS Common Chemistry |
| Name | N-(2-Methylphenyl)hydrazinecarbothioamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.37562 | RDKit |
| Molar Refractivity | 54.583100000000016 | RDKit |
