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Molecule
4-Isopropylthiosemicarbazide
CAS: 13431-36-2 · C4H11N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13431-36-2
- Molecular Formula
- C4H11N3S
- Molecular Mass
- 133.22 g/mol
Identifiers
CAS Registry Number
13431-36-2
SMILES
CC(C)N=C(S)NN
InChI Key
WMFXGKCDSJXKHO-UHFFFAOYSA-N
InChI
InChI=1S/C4H11N3S/c1-3(2)6-4(8)7-5/h3H,5H2,1-2H3,(H2,6,7,8)
Names and Synonyms
- 4-Isopropylthiosemicarbazide Synonym
- Hydrazinecarbothioamide, N-(1-methylethyl)- Synonym
- Semicarbazide, 4-isopropyl-3-thio- Synonym
- N-(1-Methylethyl)hydrazinecarbothioamide Synonym
- B 1132 Synonym
- 4-Isopropylthiosemicarbazide Synonym
- 4-Isopropyl-3-thiosemicarbazide Synonym
- 1-Amino-3-isopropylthiourea Synonym
- 1-Amino-3-propan-2-ylthiourea Synonym
- 3-Amino-1-(propan-2-yl)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.22 g/mol | CAS Common Chemistry |
| 133.213 g/mol | chempirical lib | |
| 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 |
| 0.1439 | RDKit | |
| Molar Refractivity | 38.8801 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 133.067368352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 133.22 g/mol. Edit any field — others recompute live.
