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4-Isopropylthiosemicarbazide
CAS: 13431-36-2 | C4H11N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13431-36-2
Molecular Formula:
C4H11N3S
Molecular Weight:
133.22 g/mol
Names and Synonyms:
4-Isopropylthiosemicarbazide
Hydrazinecarbothioamide, N-(1-methylethyl)-
Semicarbazide, 4-isopropyl-3-thio-
N-(1-Methylethyl)hydrazinecarbothioamide
B 1132
4-Isopropylthiosemicarbazide
4-Isopropyl-3-thiosemicarbazide
1-Amino-3-isopropylthiourea
1-Amino-3-propan-2-ylthiourea
3-Amino-1-(propan-2-yl)thiourea
Identifiers:
SMILES:
CC(C)N=C(S)NN
InChI:
InChI=1S/C4H11N3S/c1-3(2)6-4(8)7-5/h3H,5H2,1-2H3,(H2,6,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 133.22 g/mol | Legacy Database |
| cas-canonical-smile | S=C(NN)NC(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H11N3S/c1-3(2)6-4(8)7-5/h3H,5H2,1-2H3,(H2,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=WMFXGKCDSJXKHO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 82-83 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | 4-Isopropylthiosemicarbazide None | Legacy Database |
| LogP | 0.14390000000000014 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.22 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.067368352 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.41 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.8801 | RDKit |
