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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 Weight:
105.16600000000001 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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 105.16600000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 105.03606822399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.41 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.6347 | RDKit |
| molecular_mass | 105.17 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Methyl-3-thiosemicarbazide None | Legacy Database |
| cas-canonical-smile | S=C(NN)NC None | Legacy Database |
| cas-inchi | InChI=1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=PTVZQOAHCSKAAS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 137-138 °C None | Legacy Database |
| cas-name | Methylthiosemicarbazide None | Legacy Database |
| wikipedia-name | 4-Methyl-3-thiosemicarbazide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.6681 | RDKit |
