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1-Methylhydrazinecarbothioamide
CAS: 6938-68-7 | C2H7N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6938-68-7
Molecular Formula:
C2H7N3S
Molecular Weight:
105.16599999999998 g/mol
Names and Synonyms:
1-Methylhydrazinecarbothioamide
2N-Methylthiosemicarbazide
NSC 53998
2-Methyl-3-thiosemicarbazide
1-Methylhydrazinecarbothioamide
Semicarbazide, 2-methyl-3-thio-
Hydrazinecarbothioamide, 1-methyl-
1-Amino-1-methylthiourea
Identifiers:
SMILES:
CN(N)C(=N)S
InChI:
InChI=1S/C2H7N3S/c1-5(4)2(3)6/h4H2,1H3,(H2,3,6)
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 |
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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 | 105.16599999999998 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 | 53.11 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.34352999999999995 | RDKit |
| molecular_mass | 105.17 g/mol | Legacy Database |
| cas-canonical-smile | S=C(N)N(N)C None | Legacy Database |
| cas-inchi | InChI=1S/C2H7N3S/c1-5(4)2(3)6/h4H2,1H3,(H2,3,6) None | Legacy Database |
| cas-inchi-key | InChIKey=IIGQLQZSWDUOBI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 183-184 °C None | Legacy Database |
| cas-name | 1-Methylhydrazinecarbothioamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.6631 | RDKit |
