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4-Methyl-3-Thiosemicarbazide
CAS: 6610-29-3 | C2H7N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6610-29-3
Molecular Formula:
C2H7N3S
Molecular Mass:
105.17 g/mol
Names and Synonyms:
4-Methyl-3-Thiosemicarbazide
Semicarbazide, 4-methyl-3-thio-
N-Methylhydrazinecarbothioamide
Hydrazinecarbothioamide, N-methyl-
B 1130
4-Methylthiosemicarbazide
Methylthiosemicarbazide
4-Methyl-3-thiosemicarbazide
N-Methylthiosemicarbazide
NSC 56911
4-N-Methylthiosemicarbazide
4-Methylthiosemicarbazone
1-Amino-3-methylthiourea
3-Amino-1-methylthiourea
Identifiers:
SMILES:
CN=C(S)NN
InChI:
InChI=1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)
Key Properties
Melting Point
137-138 °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 | 105.17 g/mol | CAS Common Chemistry |
| 105.16600000000001 g/mol | RDKit | |
| 105.03606822399999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Methyl-3-thiosemicarbazide | CAS Common Chemistry |
| Canonical SMILES | S=C(NN)NC | CAS Common Chemistry |
| InChI | InChI=1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=PTVZQOAHCSKAAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-138 °C | CAS Common Chemistry |
| Name | Methylthiosemicarbazide | CAS Common Chemistry |
| 4-Methyl-3-thiosemicarbazide | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.41 Ų | RDKit |
| LogP | -0.6347 | RDKit |
| Molar Refractivity | 29.6681 | RDKit |
