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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 Mass:
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)
Key Properties
Melting Point
82-83 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.22 g/mol | CAS Common Chemistry |
| 133.067368352 g/mol | RDKit | |
| Canonical SMILES | S=C(NN)NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H11N3S/c1-3(2)6-4(8)7-5/h3H,5H2,1-2H3,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=WMFXGKCDSJXKHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Isopropylthiosemicarbazide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.41 Ų | RDKit |
| LogP | 0.14390000000000014 | RDKit |
| Molar Refractivity | 38.8801 | RDKit |
